data_90G # _chem_comp.id 90G _chem_comp.name "N-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-2-sulfanylacetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H10 Cl N3 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-24 _chem_comp.pdbx_modified_date 2017-07-21 _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 267.735 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 90G _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 5V8P _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 90G O15 O1 O 0 1 N N N 4.591 -40.759 -21.628 2.860 -0.928 0.007 O15 90G 1 90G C14 C1 C 0 1 N N N 4.699 -40.940 -22.830 3.637 0.003 0.004 C14 90G 2 90G C16 C2 C 0 1 N N N 5.299 -39.880 -23.725 5.122 -0.255 -0.001 C16 90G 3 90G S17 S1 S 0 1 N N N 4.053 -38.621 -24.100 5.425 -2.044 -0.002 S17 90G 4 90G N13 N1 N 0 1 N N N 4.291 -42.052 -23.433 3.173 1.268 -0.000 N13 90G 5 90G C10 C3 C 0 1 Y N N 3.767 -43.057 -22.700 1.799 1.507 -0.001 C10 90G 6 90G C9 C4 C 0 1 Y N N 4.233 -43.813 -21.640 0.821 0.563 0.002 C9 90G 7 90G N11 N2 N 0 1 Y N N 2.538 -43.432 -23.060 1.197 2.725 0.001 N11 90G 8 90G N12 N3 N 0 1 Y N N 2.178 -44.469 -22.189 -0.189 2.524 -0.001 N12 90G 9 90G C8 C5 C 0 1 Y N N 3.210 -44.703 -21.344 -0.419 1.229 -0.001 C8 90G 10 90G C3 C6 C 0 1 Y N N 3.221 -45.723 -20.260 -1.754 0.581 0.000 C3 90G 11 90G C2 C7 C 0 1 Y N N 2.782 -45.376 -18.986 -2.909 1.361 -0.002 C2 90G 12 90G C4 C8 C 0 1 Y N N 3.684 -47.011 -20.511 -1.857 -0.808 -0.002 C4 90G 13 90G C5 C9 C 0 1 Y N N 3.691 -47.956 -19.489 -3.102 -1.406 -0.002 C5 90G 14 90G C6 C10 C 0 1 Y N N 3.248 -47.611 -18.215 -4.246 -0.627 0.001 C6 90G 15 90G CL0 CL1 CL 0 0 N N N 3.258 -48.827 -16.893 -5.808 -1.384 0.001 CL0 90G 16 90G C1 C11 C 0 1 Y N N 2.795 -46.320 -17.964 -4.149 0.754 -0.002 C1 90G 17 90G H1 H1 H 0 1 N N N 5.643 -40.344 -24.661 5.565 0.189 -0.893 H1 90G 18 90G H2 H2 H 0 1 N N N 6.152 -39.410 -23.214 5.571 0.189 0.887 H2 90G 19 90G H3 H3 H 0 1 N N N 4.716 -37.802 -24.861 6.767 -2.123 -0.007 H3 90G 20 90G H4 H4 H 0 1 N N N 4.372 -42.144 -24.425 3.795 2.013 -0.002 H4 90G 21 90G H5 H5 H 0 1 N N N 5.190 -43.729 -21.147 0.970 -0.507 0.005 H5 90G 22 90G H6 H6 H 0 1 N N N 1.986 -43.050 -23.801 1.648 3.584 0.004 H6 90G 23 90G H7 H7 H 0 1 N N N 2.431 -44.374 -18.790 -2.834 2.438 -0.004 H7 90G 24 90G H8 H8 H 0 1 N N N 4.037 -47.277 -21.496 -0.965 -1.417 -0.004 H8 90G 25 90G H9 H9 H 0 1 N N N 4.041 -48.959 -19.685 -3.182 -2.483 -0.003 H9 90G 26 90G H10 H10 H 0 1 N N N 2.453 -46.050 -16.976 -5.044 1.358 -0.004 H10 90G 27 # 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 90G S17 C16 SING N N 1 90G C16 C14 SING N N 2 90G N13 C14 SING N N 3 90G N13 C10 SING N N 4 90G N11 C10 SING Y N 5 90G N11 N12 SING Y N 6 90G C14 O15 DOUB N N 7 90G C10 C9 DOUB Y N 8 90G N12 C8 DOUB Y N 9 90G C9 C8 SING Y N 10 90G C8 C3 SING N N 11 90G C4 C3 DOUB Y N 12 90G C4 C5 SING Y N 13 90G C3 C2 SING Y N 14 90G C5 C6 DOUB Y N 15 90G C2 C1 DOUB Y N 16 90G C6 C1 SING Y N 17 90G C6 CL0 SING N N 18 90G C16 H1 SING N N 19 90G C16 H2 SING N N 20 90G S17 H3 SING N N 21 90G N13 H4 SING N N 22 90G C9 H5 SING N N 23 90G N11 H6 SING N N 24 90G C2 H7 SING N N 25 90G C4 H8 SING N N 26 90G C5 H9 SING N N 27 90G C1 H10 SING N N 28 # 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 90G SMILES ACDLabs 12.01 "O=C(CS)Nc1cc(nn1)c2ccc(cc2)Cl" 90G InChI InChI 1.03 "InChI=1S/C11H10ClN3OS/c12-8-3-1-7(2-4-8)9-5-10(15-14-9)13-11(16)6-17/h1-5,17H,6H2,(H2,13,14,15,16)" 90G InChIKey InChI 1.03 JALQHWDJULITDF-UHFFFAOYSA-N 90G SMILES_CANONICAL CACTVS 3.385 "SCC(=O)Nc1[nH]nc(c1)c2ccc(Cl)cc2" 90G SMILES CACTVS 3.385 "SCC(=O)Nc1[nH]nc(c1)c2ccc(Cl)cc2" 90G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2cc([nH]n2)NC(=O)CS)Cl" 90G SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2cc([nH]n2)NC(=O)CS)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 90G "SYSTEMATIC NAME" ACDLabs 12.01 "N-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-2-sulfanylacetamide" 90G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3-(4-chlorophenyl)-1~{H}-pyrazol-5-yl]-2-sulfanyl-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 90G "Create component" 2017-03-24 RCSB 90G "Initial release" 2017-07-26 RCSB #