data_AEV # _chem_comp.id AEV _chem_comp.name "2-(4,5-dichloro-1H-benzimidazol-2-yl)-5-methyl-4-[(1R)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-1,2-dihydro-3H-pyrazol-3-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H12 Cl2 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-13 _chem_comp.pdbx_modified_date 2017-10-06 _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 415.230 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AEV _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 5XZG _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 AEV CAH C1 C 0 1 Y N N 201.290 209.025 171.548 4.676 2.597 -0.719 CAH AEV 1 AEV CAF C2 C 0 1 Y N N 202.222 209.314 172.538 4.808 2.451 -2.085 CAF AEV 2 AEV CAG C3 C 0 1 Y N N 201.988 208.838 173.818 4.648 1.209 -2.673 CAG AEV 3 AEV CAJ C4 C 0 1 Y N N 200.823 208.115 174.033 4.352 0.102 -1.894 CAJ AEV 4 AEV CAW C5 C 0 1 Y N N 199.957 207.841 173.045 4.218 0.236 -0.533 CAW AEV 5 AEV CAU C6 C 0 1 Y N N 200.194 208.309 171.817 4.378 1.486 0.072 CAU AEV 6 AEV CAP C7 C 0 1 N N N 199.167 207.934 171.062 4.178 1.320 1.523 CAP AEV 7 AEV OAB O1 O 0 1 N N N 199.163 208.098 169.846 4.247 2.216 2.341 OAB AEV 8 AEV OAO O2 O 0 1 N N N 198.102 207.502 171.775 3.907 0.036 1.811 OAO AEV 9 AEV CBA C8 C 0 1 N N R 198.715 207.136 173.016 3.909 -0.735 0.578 CBA AEV 10 AEV CAX C9 C 0 1 N N N 198.730 205.704 173.102 2.555 -1.360 0.358 CAX AEV 11 AEV CAS C10 C 0 1 N N N 197.726 204.986 172.621 1.318 -0.675 0.340 CAS AEV 12 AEV OAC O3 O 0 1 N N N 196.594 205.387 171.981 1.156 0.522 0.499 OAC AEV 13 AEV CAQ C11 C 0 1 N N N 199.560 204.782 173.623 2.312 -2.668 0.137 CAQ AEV 14 AEV CAA C12 C 0 1 N N N 200.907 204.911 174.346 3.351 -3.758 0.071 CAA AEV 15 AEV NAM N1 N 0 1 N N N 199.034 203.579 173.402 0.966 -2.838 -0.014 NAM AEV 16 AEV NBB N2 N 0 1 N N N 197.970 203.701 172.856 0.350 -1.586 0.113 NBB AEV 17 AEV CAV C13 C 0 1 Y N N 197.190 202.732 172.416 -1.007 -1.330 0.022 CAV AEV 18 AEV NAL N3 N 0 1 Y N N 195.908 202.846 172.084 -1.968 -2.272 -0.208 NAL AEV 19 AEV CAY C14 C 0 1 Y N N 195.539 201.656 171.608 -3.188 -1.616 -0.228 CAY AEV 20 AEV CAK C15 C 0 1 Y N N 194.359 201.219 171.164 -4.498 -2.029 -0.418 CAK AEV 21 AEV CAI C16 C 0 1 Y N N 194.215 199.915 170.702 -5.522 -1.104 -0.384 CAI AEV 22 AEV CAR C17 C 0 1 Y N N 195.330 199.082 170.719 -5.250 0.238 -0.161 CAR AEV 23 AEV CLD CL1 CL 0 0 N N N 195.234 197.434 170.162 -6.551 1.386 -0.122 CLD AEV 24 AEV CAT C18 C 0 1 Y N N 196.532 199.587 171.194 -3.953 0.666 0.031 CAT AEV 25 AEV CLE CL2 CL 0 0 N N N 197.905 198.585 171.218 -3.622 2.347 0.311 CLE AEV 26 AEV CAZ C19 C 0 1 Y N N 196.614 200.846 171.622 -2.905 -0.259 -0.001 CAZ AEV 27 AEV NAN N4 N 0 1 Y N N 197.650 201.527 172.111 -1.559 -0.151 0.148 NAN AEV 28 AEV H1 H1 H 0 1 N N N 201.454 209.386 170.543 4.806 3.567 -0.263 H1 AEV 29 AEV H2 H2 H 0 1 N N N 203.105 209.894 172.315 5.038 3.310 -2.697 H2 AEV 30 AEV H3 H3 H 0 1 N N N 202.687 209.023 174.620 4.752 1.102 -3.743 H3 AEV 31 AEV H4 H4 H 0 1 N N N 200.606 207.761 175.030 4.227 -0.866 -2.357 H4 AEV 32 AEV H5 H5 H 0 1 N N N 198.086 207.519 173.833 4.675 -1.509 0.623 H5 AEV 33 AEV H6 H6 H 0 1 N N N 201.274 203.911 174.621 3.506 -4.173 1.067 H6 AEV 34 AEV H7 H7 H 0 1 N N N 201.635 205.398 173.681 3.010 -4.544 -0.602 H7 AEV 35 AEV H8 H8 H 0 1 N N N 200.779 205.517 175.255 4.289 -3.344 -0.300 H8 AEV 36 AEV H9 H9 H 0 1 N N N 198.909 203.105 174.273 0.514 -3.680 -0.184 H9 AEV 37 AEV H10 H10 H 0 1 N N N 195.335 203.661 172.173 -1.824 -3.223 -0.335 H10 AEV 38 AEV H11 H11 H 0 1 N N N 193.508 201.884 171.163 -4.717 -3.072 -0.593 H11 AEV 39 AEV H12 H12 H 0 1 N N N 193.262 199.558 170.339 -6.542 -1.428 -0.533 H12 AEV 40 # 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 AEV OAB CAP DOUB N N 1 AEV CLD CAR SING N N 2 AEV CAI CAR DOUB Y N 3 AEV CAI CAK SING Y N 4 AEV CAR CAT SING Y N 5 AEV CAP OAO SING N N 6 AEV CAP CAU SING N N 7 AEV CAK CAY DOUB Y N 8 AEV CAT CLE SING N N 9 AEV CAT CAZ DOUB Y N 10 AEV CAH CAU DOUB Y N 11 AEV CAH CAF SING Y N 12 AEV CAY CAZ SING Y N 13 AEV CAY NAL SING Y N 14 AEV CAZ NAN SING Y N 15 AEV OAO CBA SING N N 16 AEV CAU CAW SING Y N 17 AEV OAC CAS DOUB N N 18 AEV NAL CAV SING Y N 19 AEV NAN CAV DOUB Y N 20 AEV CAV NBB SING N N 21 AEV CAF CAG DOUB Y N 22 AEV CAS NBB SING N N 23 AEV CAS CAX SING N N 24 AEV NBB NAM SING N N 25 AEV CBA CAW SING N N 26 AEV CBA CAX SING N N 27 AEV CAW CAJ DOUB Y N 28 AEV CAX CAQ DOUB N N 29 AEV NAM CAQ SING N N 30 AEV CAQ CAA SING N N 31 AEV CAG CAJ SING Y N 32 AEV CAH H1 SING N N 33 AEV CAF H2 SING N N 34 AEV CAG H3 SING N N 35 AEV CAJ H4 SING N N 36 AEV CBA H5 SING N N 37 AEV CAA H6 SING N N 38 AEV CAA H7 SING N N 39 AEV CAA H8 SING N N 40 AEV NAM H9 SING N N 41 AEV NAL H10 SING N N 42 AEV CAK H11 SING N N 43 AEV CAI H12 SING N N 44 # 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 AEV SMILES ACDLabs 12.01 "c1c2c(ccc1)C(OC2=O)C3=C(C)NN(C3=O)c5nc4c(c(c(cc4)Cl)Cl)n5" AEV InChI InChI 1.03 "InChI=1S/C19H12Cl2N4O3/c1-8-13(16-9-4-2-3-5-10(9)18(27)28-16)17(26)25(24-8)19-22-12-7-6-11(20)14(21)15(12)23-19/h2-7,16,24H,1H3,(H,22,23)/t16-/m1/s1" AEV InChIKey InChI 1.03 IAWZUQAOMURCLV-MRXNPFEDSA-N AEV SMILES_CANONICAL CACTVS 3.385 "CC1=C([C@@H]2OC(=O)c3ccccc23)C(=O)N(N1)c4[nH]c5ccc(Cl)c(Cl)c5n4" AEV SMILES CACTVS 3.385 "CC1=C([CH]2OC(=O)c3ccccc23)C(=O)N(N1)c4[nH]c5ccc(Cl)c(Cl)c5n4" AEV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=C(C(=O)N(N1)c2[nH]c3ccc(c(c3n2)Cl)Cl)[C@H]4c5ccccc5C(=O)O4" AEV SMILES "OpenEye OEToolkits" 2.0.6 "CC1=C(C(=O)N(N1)c2[nH]c3ccc(c(c3n2)Cl)Cl)C4c5ccccc5C(=O)O4" # 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 AEV "SYSTEMATIC NAME" ACDLabs 12.01 "2-(4,5-dichloro-1H-benzimidazol-2-yl)-5-methyl-4-[(1R)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-1,2-dihydro-3H-pyrazol-3-one" AEV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[4,5-bis(chloranyl)-1~{H}-benzimidazol-2-yl]-5-methyl-4-[(1~{R})-3-oxidanylidene-1~{H}-2-benzofuran-1-yl]-1~{H}-pyrazol-3-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AEV "Create component" 2017-07-13 RCSB AEV "Initial release" 2017-10-11 RCSB #