data_A1CJB # _chem_comp.id A1CJB _chem_comp.name "(3S)-3-(4-bromophenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H13 Br N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2025-07-23 _chem_comp.pdbx_modified_date 2025-09-12 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 389.203 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A1CJB _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 7IIW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_pcm ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal A1CJB O1 O1 O 0 1 N N N N N N -44.468 -28.943 2.675 -1.479 0.013 -1.553 O1 A1CJB 1 A1CJB C1 C1 C 0 1 N N N N N N -43.443 -31.832 2.642 -0.880 4.209 -0.093 C1 A1CJB 2 A1CJB C2 C2 C 0 1 N N N N N N -43.196 -31.163 1.277 0.295 3.309 0.190 C2 A1CJB 3 A1CJB C3 C3 C 0 1 N N S N N N -44.510 -30.934 0.493 0.051 1.937 -0.442 C3 A1CJB 4 A1CJB C4 C4 C 0 1 Y N N N N N -44.920 -32.264 -0.114 1.281 1.083 -0.278 C4 A1CJB 5 A1CJB C5 C5 C 0 1 Y N N N N N -44.135 -32.858 -1.123 1.523 0.442 0.923 C5 A1CJB 6 A1CJB C6 C6 C 0 1 Y N N N N N -44.519 -34.097 -1.659 2.649 -0.346 1.072 C6 A1CJB 7 A1CJB C7 C7 C 0 1 Y N N N N N -45.680 -34.732 -1.182 3.533 -0.494 0.019 C7 A1CJB 8 A1CJB C8 C8 C 0 1 Y N N N N N -46.462 -34.150 -0.177 3.291 0.147 -1.182 C8 A1CJB 9 A1CJB C10 C9 C 0 1 N N N N N N -45.508 -29.499 2.329 -1.757 0.304 -0.407 C10 A1CJB 10 A1CJB C11 C10 C 0 1 Y N N N N N -46.834 -29.235 2.995 -2.834 -0.424 0.302 C11 A1CJB 11 A1CJB C12 C11 C 0 1 Y N N N N N -46.949 -29.111 4.406 -3.545 -1.454 -0.332 C12 A1CJB 12 A1CJB C13 C12 C 0 1 Y N N N N N -46.066 -29.160 5.539 -3.513 -2.077 -1.649 C13 A1CJB 13 A1CJB C14 C13 C 0 1 Y N N N N N -46.837 -28.955 6.653 -4.461 -3.031 -1.653 C14 A1CJB 14 A1CJB C15 C14 C 0 1 Y N N N N N -48.265 -28.871 4.892 -4.565 -2.118 0.392 C15 A1CJB 15 A1CJB C16 C15 C 0 1 Y N N N N N -49.141 -28.898 2.840 -4.111 -0.764 2.193 C16 A1CJB 16 A1CJB C9 C16 C 0 1 Y N N N N N -46.077 -32.920 0.360 2.165 0.935 -1.330 C9 A1CJB 17 A1CJB N1 N1 N 0 1 N N N N N N -45.581 -30.408 1.348 -1.085 1.290 0.220 N1 A1CJB 18 A1CJB N2 N2 N 0 1 Y N N N N N -48.154 -28.782 6.266 -5.096 -3.065 -0.441 N2 A1CJB 19 A1CJB N3 N3 N 0 1 Y N N N N N -49.398 -28.754 4.143 -4.805 -1.738 1.639 N3 A1CJB 20 A1CJB N4 N4 N 0 1 Y N N N N N -47.966 -29.125 2.243 -3.149 -0.123 1.561 N4 A1CJB 21 A1CJB O2 O2 O 0 1 N N N N N N -42.732 -31.464 3.599 -0.936 5.433 0.455 O2 A1CJB 22 A1CJB O3 O3 O 0 1 N N N N N N -44.352 -32.686 2.722 -1.770 3.830 -0.817 O3 A1CJB 23 A1CJB BR1 BR1 BR 0 0 N N N N N N -46.206 -36.403 -1.890 5.074 -1.571 0.223 BR1 A1CJB 24 A1CJB H2 H1 H 0 1 N N N N N N -42.535 -31.809 0.680 1.199 3.748 -0.232 H2 A1CJB 25 A1CJB H1 H2 H 0 1 N N N N N N -42.708 -30.191 1.442 0.415 3.197 1.268 H1 A1CJB 26 A1CJB H3 H3 H 0 1 N N N N N N -44.309 -30.221 -0.321 -0.168 2.060 -1.502 H3 A1CJB 27 A1CJB H4 H4 H 0 1 N N N N N N -43.244 -32.363 -1.481 0.832 0.558 1.745 H4 A1CJB 28 A1CJB H5 H5 H 0 1 N N N N N N -43.926 -34.560 -2.434 2.838 -0.845 2.011 H5 A1CJB 29 A1CJB H6 H6 H 0 1 N N N N N N -47.353 -34.647 0.179 3.981 0.031 -2.005 H6 A1CJB 30 A1CJB H9 H7 H 0 1 N N N N N N -44.999 -29.327 5.517 -2.854 -1.821 -2.466 H9 A1CJB 31 A1CJB H10 H8 H 0 1 N N N N N N -46.475 -28.932 7.670 -4.688 -3.675 -2.490 H10 A1CJB 32 A1CJB H12 H9 H 0 1 N N N N N N -49.994 -28.821 2.182 -4.336 -0.484 3.211 H12 A1CJB 33 A1CJB H7 H10 H 0 1 N N N N N N -46.668 -32.468 1.143 1.974 1.432 -2.270 H7 A1CJB 34 A1CJB H8 H11 H 0 1 N N N N N N -46.493 -30.780 1.174 -1.353 1.571 1.109 H8 A1CJB 35 A1CJB H11 H12 H 0 1 N N N N N N -48.916 -28.616 6.891 -5.816 -3.671 -0.207 H11 A1CJB 36 A1CJB H13 H13 H 0 1 N N N N N N -42.991 -31.932 4.384 -1.707 5.975 0.241 H13 A1CJB 37 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal A1CJB BR1 C7 SING N N 1 A1CJB C6 C7 DOUB Y N 2 A1CJB C6 C5 SING Y N 3 A1CJB C7 C8 SING Y N 4 A1CJB C5 C4 DOUB Y N 5 A1CJB C8 C9 DOUB Y N 6 A1CJB C4 C9 SING Y N 7 A1CJB C4 C3 SING N N 8 A1CJB C3 C2 SING N N 9 A1CJB C3 N1 SING N N 10 A1CJB C2 C1 SING N N 11 A1CJB N1 C10 SING N N 12 A1CJB N4 C16 DOUB Y N 13 A1CJB N4 C11 SING Y N 14 A1CJB C10 O1 DOUB N N 15 A1CJB C10 C11 SING N N 16 A1CJB C1 O3 DOUB N N 17 A1CJB C1 O2 SING N N 18 A1CJB C16 N3 SING Y N 19 A1CJB C11 C12 DOUB Y N 20 A1CJB N3 C15 DOUB Y N 21 A1CJB C12 C15 SING Y N 22 A1CJB C12 C13 SING Y N 23 A1CJB C15 N2 SING Y N 24 A1CJB C13 C14 DOUB Y N 25 A1CJB N2 C14 SING Y N 26 A1CJB C2 H2 SING N N 27 A1CJB C2 H1 SING N N 28 A1CJB C3 H3 SING N N 29 A1CJB C5 H4 SING N N 30 A1CJB C6 H5 SING N N 31 A1CJB C8 H6 SING N N 32 A1CJB C13 H9 SING N N 33 A1CJB C14 H10 SING N N 34 A1CJB C16 H12 SING N N 35 A1CJB C9 H7 SING N N 36 A1CJB N1 H8 SING N N 37 A1CJB N2 H11 SING N N 38 A1CJB O2 H13 SING N N 39 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor A1CJB SMILES ACDLabs 14.52 "Brc1ccc(cc1)C(CC(=O)O)NC(=O)c1ncnc2[NH]ccc12" A1CJB InChI InChI 1.06 "InChI=1S/C16H13BrN4O3/c17-10-3-1-9(2-4-10)12(7-13(22)23)21-16(24)14-11-5-6-18-15(11)20-8-19-14/h1-6,8,12H,7H2,(H,21,24)(H,22,23)(H,18,19,20)/t12-/m0/s1" A1CJB InChIKey InChI 1.06 FSOPVDVKYHLXNE-LBPRGKRZSA-N A1CJB SMILES_CANONICAL CACTVS 3.385 "OC(=O)C[C@H](NC(=O)c1ncnc2[nH]ccc12)c3ccc(Br)cc3" A1CJB SMILES CACTVS 3.385 "OC(=O)C[CH](NC(=O)c1ncnc2[nH]ccc12)c3ccc(Br)cc3" A1CJB SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1[C@H](CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2)Br" A1CJB SMILES "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1C(CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2)Br" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier A1CJB "SYSTEMATIC NAME" ACDLabs 14.52 "(3S)-3-(4-bromophenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid" A1CJB "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-3-(4-bromophenyl)-3-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylcarbonylamino)propanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A1CJB "Create component" 2025-07-23 RCSB A1CJB "Initial release" 2025-09-17 RCSB #