data_4QX # _chem_comp.id 4QX _chem_comp.name "3-amino-5-[(4-chlorophenyl)amino]-N-(propan-2-yl)-1H-1,2,4-triazole-1-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H15 Cl N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-13 _chem_comp.pdbx_modified_date 2016-04-29 _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 294.740 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4QX _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 4ZSG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 4QX C1 C1 C 0 1 N N N -2.872 -38.803 -2.639 -4.971 1.298 -0.302 C1 4QX 1 4QX C2 C2 C 0 1 N N N -3.709 -39.641 -1.702 -5.286 1.876 1.079 C2 4QX 2 4QX C3 C3 C 0 1 N N N -3.441 -37.095 -4.300 -2.697 0.444 -0.109 C3 4QX 3 4QX C7 C4 C 0 1 Y N N -3.827 -33.616 -8.272 2.310 -0.505 -0.493 C7 4QX 4 4QX C8 C5 C 0 1 Y N N -3.634 -33.004 -9.496 3.689 -0.558 -0.528 C8 4QX 5 4QX C9 C6 C 0 1 Y N N -2.787 -33.585 -10.412 4.437 0.511 -0.066 C9 4QX 6 4QX C10 C7 C 0 1 Y N N -2.146 -34.771 -10.146 3.804 1.637 0.432 C10 4QX 7 4QX C11 C8 C 0 1 Y N N -2.344 -35.386 -8.927 2.425 1.696 0.468 C11 4QX 8 4QX CL CL1 CL 0 0 N N N -2.499 -32.788 -11.927 6.170 0.440 -0.111 CL 4QX 9 4QX C6 C9 C 0 1 Y N N -3.188 -34.814 -7.979 1.672 0.624 0.006 C6 4QX 10 4QX N5 N1 N 0 1 N N N -3.368 -35.511 -6.759 0.275 0.684 0.037 N5 4QX 11 4QX C4 C10 C 0 1 Y N N -4.126 -35.147 -5.685 -0.464 -0.481 0.087 C4 4QX 12 4QX N2 N2 N 0 1 Y N N -4.888 -34.068 -5.569 0.015 -1.699 0.215 N2 4QX 13 4QX C5 C11 C 0 1 Y N N -5.405 -34.213 -4.300 -0.991 -2.582 0.227 C5 4QX 14 4QX N4 N3 N 0 1 N N N -6.262 -33.318 -3.801 -0.851 -3.963 0.348 N4 4QX 15 4QX N3 N4 N 0 1 Y N N -5.001 -35.285 -3.643 -2.128 -1.942 0.107 N3 4QX 16 4QX N1 N5 N 0 1 Y N N -4.141 -35.886 -4.549 -1.823 -0.574 0.019 N1 4QX 17 4QX O O1 O 0 1 N N N -2.714 -37.575 -5.160 -2.293 1.588 -0.176 O 4QX 18 4QX N N6 N 0 1 N N N -3.626 -37.627 -3.081 -4.021 0.192 -0.163 N 4QX 19 4QX C C12 C 0 1 N N N -1.570 -38.370 -2.012 -6.261 0.784 -0.946 C 4QX 20 4QX H3 H1 H 0 1 N N N -2.635 -39.417 -3.521 -4.536 2.075 -0.930 H3 4QX 21 4QX H6 H2 H 0 1 N N N -3.131 -40.519 -1.379 -5.994 2.699 0.976 H6 4QX 22 4QX H5 H3 H 0 1 N N N -3.987 -39.041 -0.823 -5.722 1.099 1.708 H5 4QX 23 4QX H4 H4 H 0 1 N N N -4.620 -39.973 -2.222 -4.368 2.242 1.538 H4 4QX 24 4QX H11 H5 H 0 1 N N N -4.478 -33.161 -7.540 1.727 -1.338 -0.857 H11 4QX 25 4QX H12 H6 H 0 1 N N N -4.142 -32.080 -9.731 4.185 -1.436 -0.915 H12 4QX 26 4QX H13 H7 H 0 1 N N N -1.494 -35.217 -10.883 4.390 2.470 0.792 H13 4QX 27 4QX H14 H8 H 0 1 N N N -1.841 -36.316 -8.707 1.932 2.575 0.856 H14 4QX 28 4QX H10 H9 H 0 1 N N N -2.878 -36.379 -6.675 -0.174 1.543 0.023 H10 4QX 29 4QX H8 H10 H 0 1 N N N -6.426 -32.600 -4.477 0.032 -4.355 0.434 H8 4QX 30 4QX H9 H11 H 0 1 N N N -7.126 -33.771 -3.579 -1.637 -4.532 0.348 H9 4QX 31 4QX H7 H12 H 0 1 N N N -4.292 -37.212 -2.462 -4.343 -0.721 -0.109 H7 4QX 32 4QX H1 H13 H 0 1 N N N -1.009 -39.257 -1.682 -6.968 1.607 -1.049 H1 4QX 33 4QX H H14 H 0 1 N N N -0.975 -37.813 -2.751 -6.036 0.372 -1.929 H 4QX 34 4QX H2 H15 H 0 1 N N N -1.777 -37.724 -1.146 -6.696 0.007 -0.317 H2 4QX 35 # 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 4QX CL C9 SING N N 1 4QX C9 C10 DOUB Y N 2 4QX C9 C8 SING Y N 3 4QX C10 C11 SING Y N 4 4QX C8 C7 DOUB Y N 5 4QX C11 C6 DOUB Y N 6 4QX C7 C6 SING Y N 7 4QX C6 N5 SING N N 8 4QX N5 C4 SING N N 9 4QX C4 N2 DOUB Y N 10 4QX C4 N1 SING Y N 11 4QX N2 C5 SING Y N 12 4QX O C3 DOUB N N 13 4QX N1 C3 SING N N 14 4QX N1 N3 SING Y N 15 4QX C3 N SING N N 16 4QX C5 N4 SING N N 17 4QX C5 N3 DOUB Y N 18 4QX N C1 SING N N 19 4QX C1 C SING N N 20 4QX C1 C2 SING N N 21 4QX C1 H3 SING N N 22 4QX C2 H6 SING N N 23 4QX C2 H5 SING N N 24 4QX C2 H4 SING N N 25 4QX C7 H11 SING N N 26 4QX C8 H12 SING N N 27 4QX C10 H13 SING N N 28 4QX C11 H14 SING N N 29 4QX N5 H10 SING N N 30 4QX N4 H8 SING N N 31 4QX N4 H9 SING N N 32 4QX N H7 SING N N 33 4QX C H1 SING N N 34 4QX C H SING N N 35 4QX C H2 SING N N 36 # 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 4QX SMILES ACDLabs 12.01 "C(C)(C)NC(n2c(Nc1ccc(cc1)Cl)nc(N)n2)=O" 4QX InChI InChI 1.03 "InChI=1S/C12H15ClN6O/c1-7(2)15-12(20)19-11(17-10(14)18-19)16-9-5-3-8(13)4-6-9/h3-7H,1-2H3,(H,15,20)(H3,14,16,17,18)" 4QX InChIKey InChI 1.03 WQFRHSPASBOZIT-UHFFFAOYSA-N 4QX SMILES_CANONICAL CACTVS 3.385 "CC(C)NC(=O)n1nc(N)nc1Nc2ccc(Cl)cc2" 4QX SMILES CACTVS 3.385 "CC(C)NC(=O)n1nc(N)nc1Nc2ccc(Cl)cc2" 4QX SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)NC(=O)n1c(nc(n1)N)Nc2ccc(cc2)Cl" 4QX SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)NC(=O)n1c(nc(n1)N)Nc2ccc(cc2)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 4QX "SYSTEMATIC NAME" ACDLabs 12.01 "3-amino-5-[(4-chlorophenyl)amino]-N-(propan-2-yl)-1H-1,2,4-triazole-1-carboxamide" 4QX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-azanyl-5-[(4-chlorophenyl)amino]-N-propan-2-yl-1,2,4-triazole-1-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4QX "Create component" 2015-05-13 EBI 4QX "Initial release" 2016-05-04 RCSB #