data_A1BCE # _chem_comp.id A1BCE _chem_comp.name "(1r,4r)-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexane-1,4-diol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H18 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2024-10-03 _chem_comp.pdbx_modified_date 2025-06-06 _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 262.308 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A1BCE _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 7HFZ _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 A1BCE O1 O1 O 0 1 N N N N N N 11.255 -2.734 -1.782 4.791 0.168 -1.626 O1 A1BCE 1 A1BCE C1 C1 C 0 1 N N N N N N 11.610 -2.329 -0.480 4.727 -0.552 -0.393 C1 A1BCE 2 A1BCE C2 C2 C 0 1 N N N N N N 12.871 -3.123 -0.077 4.512 0.431 0.760 C2 A1BCE 3 A1BCE C3 C3 C 0 1 N N N N N N 14.080 -2.219 0.129 3.202 1.191 0.545 C3 A1BCE 4 A1BCE C4 C4 C 0 1 N N N N N N 13.859 -1.094 1.176 2.038 0.199 0.497 C4 A1BCE 5 A1BCE C5 C5 C 0 1 N N N N N N 15.186 -0.225 1.354 0.728 0.960 0.282 C5 A1BCE 6 A1BCE C6 C6 C 0 1 Y N N N N N 15.157 1.149 3.508 -1.678 0.468 0.049 C6 A1BCE 7 A1BCE C7 C7 C 0 1 Y N N N N N 15.378 2.414 4.143 -2.758 -0.426 0.002 C7 A1BCE 8 A1BCE C8 C8 C 0 1 Y N N N N N 15.586 3.782 3.776 -2.909 -1.875 0.115 C8 A1BCE 9 A1BCE C10 C9 C 0 1 Y N N N N N 15.415 2.389 5.574 -4.053 0.089 -0.197 C10 A1BCE 10 A1BCE C11 C10 C 0 1 Y N N N N N 15.067 0.179 5.644 -3.158 2.208 -0.280 C11 A1BCE 11 A1BCE C12 C11 C 0 1 N N N N N N 12.650 -0.239 0.737 2.253 -0.783 -0.656 C12 A1BCE 12 A1BCE C13 C12 C 0 1 N N N N N N 11.836 -0.787 -0.454 3.563 -1.544 -0.441 C13 A1BCE 13 A1BCE C9 C13 C 0 1 Y N N N N N 15.734 4.523 4.935 -4.219 -2.141 -0.015 C9 A1BCE 14 A1BCE N1 N1 N 0 1 N N N N N N 15.100 1.032 2.115 -0.386 0.010 0.236 N1 A1BCE 15 A1BCE N2 N2 N 0 1 Y N N N N N 15.635 3.674 6.046 -4.913 -0.974 -0.202 N2 A1BCE 16 A1BCE N3 N3 N 0 1 Y N N N N N 15.263 1.288 6.376 -4.200 1.406 -0.331 N3 A1BCE 17 A1BCE N4 N4 N 0 1 Y N N N N N 15.006 0.030 4.279 -1.927 1.767 -0.097 N4 A1BCE 18 A1BCE O2 O2 O 0 1 N N N N N N 13.511 -1.615 2.422 1.974 -0.520 1.730 O2 A1BCE 19 A1BCE H2 H1 H 0 1 N N N N N N 11.118 -3.674 -1.795 5.507 0.816 -1.666 H2 A1BCE 20 A1BCE H1 H2 H 0 1 N N N N N N 10.804 -2.572 0.228 5.660 -1.094 -0.240 H1 A1BCE 21 A1BCE H4 H3 H 0 1 N N N N N N 12.667 -3.660 0.861 4.463 -0.118 1.701 H4 A1BCE 22 A1BCE H3 H4 H 0 1 N N N N N N 13.102 -3.848 -0.872 5.341 1.137 0.794 H3 A1BCE 23 A1BCE H5 H5 H 0 1 N N N N N N 14.924 -2.841 0.463 3.049 1.891 1.367 H5 A1BCE 24 A1BCE H6 H6 H 0 1 N N N N N N 14.329 -1.750 -0.834 3.251 1.740 -0.395 H6 A1BCE 25 A1BCE H7 H7 H 0 1 N N N N N N 15.927 -0.862 1.860 0.575 1.660 1.103 H7 A1BCE 26 A1BCE H8 H8 H 0 1 N N N N N N 15.547 0.028 0.346 0.777 1.509 -0.659 H8 A1BCE 27 A1BCE H10 H9 H 0 1 N N N N N N 15.621 4.169 2.768 -2.118 -2.594 0.272 H10 A1BCE 28 A1BCE H13 H10 H 0 1 N N N N N N 14.938 -0.730 6.212 -3.316 3.270 -0.394 H13 A1BCE 29 A1BCE H15 H11 H 0 1 N N N N N N 13.024 0.757 0.460 1.423 -1.490 -0.690 H15 A1BCE 30 A1BCE H14 H12 H 0 1 N N N N N N 11.970 -0.149 1.597 2.302 -0.234 -1.597 H14 A1BCE 31 A1BCE H17 H13 H 0 1 N N N N N N 12.364 -0.509 -1.378 3.716 -2.244 -1.262 H17 A1BCE 32 A1BCE H16 H14 H 0 1 N N N N N N 10.848 -0.303 -0.437 3.514 -2.092 0.500 H16 A1BCE 33 A1BCE H11 H15 H 0 1 N N N N N N 15.900 5.589 4.977 -4.659 -3.126 0.022 H11 A1BCE 34 A1BCE H9 H16 H 0 1 N N N N N N 15.849 1.599 1.772 -0.218 -0.940 0.337 H9 A1BCE 35 A1BCE H12 H17 H 0 1 N N N N N N 15.710 3.946 7.005 -5.874 -0.911 -0.320 H12 A1BCE 36 A1BCE H18 H18 H 0 1 N N N N N N 13.383 -0.904 3.039 1.258 -1.168 1.771 H18 A1BCE 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 A1BCE O1 C1 SING N N 1 A1BCE C1 C13 SING N N 2 A1BCE C1 C2 SING N N 3 A1BCE C13 C12 SING N N 4 A1BCE C2 C3 SING N N 5 A1BCE C3 C4 SING N N 6 A1BCE C12 C4 SING N N 7 A1BCE C4 C5 SING N N 8 A1BCE C4 O2 SING N N 9 A1BCE C5 N1 SING N N 10 A1BCE N1 C6 SING N N 11 A1BCE C6 C7 DOUB Y N 12 A1BCE C6 N4 SING Y N 13 A1BCE C8 C7 SING Y N 14 A1BCE C8 C9 DOUB Y N 15 A1BCE C7 C10 SING Y N 16 A1BCE N4 C11 DOUB Y N 17 A1BCE C9 N2 SING Y N 18 A1BCE C10 N2 SING Y N 19 A1BCE C10 N3 DOUB Y N 20 A1BCE C11 N3 SING Y N 21 A1BCE O1 H2 SING N N 22 A1BCE C1 H1 SING N N 23 A1BCE C2 H4 SING N N 24 A1BCE C2 H3 SING N N 25 A1BCE C3 H5 SING N N 26 A1BCE C3 H6 SING N N 27 A1BCE C5 H7 SING N N 28 A1BCE C5 H8 SING N N 29 A1BCE C8 H10 SING N N 30 A1BCE C11 H13 SING N N 31 A1BCE C12 H15 SING N N 32 A1BCE C12 H14 SING N N 33 A1BCE C13 H17 SING N N 34 A1BCE C13 H16 SING N N 35 A1BCE C9 H11 SING N N 36 A1BCE N1 H9 SING N N 37 A1BCE N2 H12 SING N N 38 A1BCE O2 H18 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 A1BCE SMILES ACDLabs 14.52 "OC1CCC(O)(CC1)CNc1ncnc2[NH]ccc21" A1BCE InChI InChI 1.06 "InChI=1S/C13H18N4O2/c18-9-1-4-13(19,5-2-9)7-15-12-10-3-6-14-11(10)16-8-17-12/h3,6,8-9,18-19H,1-2,4-5,7H2,(H2,14,15,16,17)/t9-,13-" A1BCE InChIKey InChI 1.06 LJDUYDRHBSCVTB-GMZHKTEUSA-N A1BCE SMILES_CANONICAL CACTVS 3.385 "O[C@H]1CC[C@](O)(CC1)CNc2ncnc3[nH]ccc23" A1BCE SMILES CACTVS 3.385 "O[CH]1CC[C](O)(CC1)CNc2ncnc3[nH]ccc23" A1BCE SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)NCC3(CCC(CC3)O)O" A1BCE SMILES "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)NCC3(CCC(CC3)O)O" # 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 A1BCE "SYSTEMATIC NAME" ACDLabs 14.52 "(1r,4r)-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexane-1,4-diol" A1BCE "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-[(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]cyclohexane-1,4-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A1BCE "Create component" 2024-10-03 RCSB A1BCE "Initial release" 2025-06-11 RCSB #