data_WCI # _chem_comp.id WCI _chem_comp.name "N-(3,4-dichlorophenyl)-2-(1H-pyrazol-1-yl)acetamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H9 Cl2 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2022-09-02 _chem_comp.pdbx_modified_date 2022-10-28 _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 270.115 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WCI _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 7FOE _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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.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 WCI N1 N1 N 0 1 Y N N -6.297 17.413 -33.472 -4.210 0.406 -0.062 N1 WCI 1 WCI C7 C1 C 0 1 Y N N -2.743 12.580 -34.416 1.867 -1.536 -0.352 C7 WCI 2 WCI C8 C2 C 0 1 Y N N -1.460 12.459 -34.826 2.987 -0.786 -0.041 C8 WCI 3 WCI N2 N2 N 0 1 N N N -3.423 16.039 -34.977 -0.655 1.110 -0.756 N2 WCI 4 WCI C9 C3 C 0 1 Y N N -0.790 13.495 -35.355 2.899 0.595 0.036 C9 WCI 5 WCI C1 C4 C 0 1 Y N N -8.177 17.741 -32.532 -5.543 -1.324 0.167 C1 WCI 6 WCI C5 C5 C 0 1 Y N N -2.747 14.830 -35.016 0.568 0.474 -0.514 C5 WCI 7 WCI C6 C6 C 0 1 Y N N -3.387 13.765 -34.524 0.659 -0.910 -0.591 C6 WCI 8 WCI C4 C7 C 0 1 N N N -4.251 16.363 -33.894 -1.807 0.522 -0.378 C4 WCI 9 WCI C3 C8 C 0 1 N N N -4.967 17.705 -33.927 -3.115 1.251 -0.543 C3 WCI 10 WCI C2 C9 C 0 1 Y N N -6.958 16.221 -33.649 -5.127 0.747 0.868 C2 WCI 11 WCI CL1 CL1 CL 0 0 N N N -0.776 11.021 -34.688 4.505 -1.575 0.252 CL1 WCI 12 WCI CL CL2 CL 0 0 N N N 0.842 13.474 -35.834 4.307 1.533 0.426 CL WCI 13 WCI C10 C10 C 0 1 Y N N -1.420 14.735 -35.480 1.692 1.225 -0.197 C10 WCI 14 WCI O O1 O 0 1 N N N -4.423 15.651 -32.902 -1.791 -0.595 0.096 O WCI 15 WCI N N3 N 0 1 Y N N -7.013 18.330 -32.802 -4.495 -0.898 -0.489 N WCI 16 WCI C C11 C 0 1 Y N N -8.164 16.409 -33.054 -5.965 -0.304 1.026 C WCI 17 WCI H1 H1 H 0 1 N N N -3.257 11.726 -34.000 1.938 -2.612 -0.412 H1 WCI 18 WCI H2 H2 H 0 1 N N N -3.319 16.688 -35.731 -0.673 1.974 -1.196 H2 WCI 19 WCI H3 H3 H 0 1 N N N -9.001 18.197 -32.003 -6.007 -2.293 0.058 H3 WCI 20 WCI H4 H4 H 0 1 N N N -4.418 13.850 -34.213 -0.214 -1.496 -0.837 H4 WCI 21 WCI H5 H5 H 0 1 N N N -4.476 18.425 -33.256 -3.272 1.483 -1.597 H5 WCI 22 WCI H6 H6 H 0 1 N N N -4.986 18.111 -34.949 -3.091 2.177 0.032 H6 WCI 23 WCI H7 H7 H 0 1 N N N -6.599 15.334 -34.149 -5.182 1.690 1.392 H7 WCI 24 WCI H8 H8 H 0 1 N N N -0.912 15.584 -35.913 1.623 2.301 -0.136 H8 WCI 25 WCI H9 H9 H 0 1 N N N -8.965 15.687 -32.987 -6.809 -0.348 1.699 H9 WCI 26 # 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 WCI CL C9 SING N N 1 WCI C10 C9 DOUB Y N 2 WCI C10 C5 SING Y N 3 WCI C9 C8 SING Y N 4 WCI C5 N2 SING N N 5 WCI C5 C6 DOUB Y N 6 WCI N2 C4 SING N N 7 WCI C8 CL1 SING N N 8 WCI C8 C7 DOUB Y N 9 WCI C6 C7 SING Y N 10 WCI C3 C4 SING N N 11 WCI C3 N1 SING N N 12 WCI C4 O DOUB N N 13 WCI C2 N1 SING Y N 14 WCI C2 C DOUB Y N 15 WCI N1 N SING Y N 16 WCI C C1 SING Y N 17 WCI N C1 DOUB Y N 18 WCI C7 H1 SING N N 19 WCI N2 H2 SING N N 20 WCI C1 H3 SING N N 21 WCI C6 H4 SING N N 22 WCI C3 H5 SING N N 23 WCI C3 H6 SING N N 24 WCI C2 H7 SING N N 25 WCI C10 H8 SING N N 26 WCI C H9 SING N N 27 # 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 WCI SMILES ACDLabs 12.01 "O=C(Nc1ccc(Cl)c(Cl)c1)Cn1cccn1" WCI InChI InChI 1.06 "InChI=1S/C11H9Cl2N3O/c12-9-3-2-8(6-10(9)13)15-11(17)7-16-5-1-4-14-16/h1-6H,7H2,(H,15,17)" WCI InChIKey InChI 1.06 OJNBQDXTZKXOOH-UHFFFAOYSA-N WCI SMILES_CANONICAL CACTVS 3.385 "Clc1ccc(NC(=O)Cn2cccn2)cc1Cl" WCI SMILES CACTVS 3.385 "Clc1ccc(NC(=O)Cn2cccn2)cc1Cl" WCI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cnn(c1)CC(=O)Nc2ccc(c(c2)Cl)Cl" WCI SMILES "OpenEye OEToolkits" 2.0.7 "c1cnn(c1)CC(=O)Nc2ccc(c(c2)Cl)Cl" # 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 WCI "SYSTEMATIC NAME" ACDLabs 12.01 "N-(3,4-dichlorophenyl)-2-(1H-pyrazol-1-yl)acetamide" WCI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(3,4-dichlorophenyl)-2-pyrazol-1-yl-ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site WCI "Create component" 2022-09-02 RCSB WCI "Initial release" 2022-11-02 RCSB #