data_M4V # _chem_comp.id M4V _chem_comp.name "2-amino-6-(4-bromophenyl)-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H13 Br N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-16 _chem_comp.pdbx_modified_date 2015-01-16 _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 381.226 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M4V _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 ? _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 M4V NAA NAA N 0 1 N N N -27.494 -10.495 23.528 6.220 2.654 0.078 NAA M4V 1 M4V OAB OAB O 0 1 N N N -25.750 -14.630 24.975 4.351 -1.538 -0.099 OAB M4V 2 M4V BR BR BR 0 0 N N N -16.844 -13.989 20.130 -5.415 0.585 0.060 BR M4V 3 M4V CAD CAD C 0 1 Y N N -21.394 -17.570 24.741 0.426 -4.374 -0.197 CAD M4V 4 M4V CAE CAE C 0 1 Y N N -21.859 -16.699 25.718 0.142 -3.535 -1.259 CAE M4V 5 M4V CAF CAF C 0 1 Y N N -21.485 -17.231 23.411 1.078 -3.887 0.922 CAF M4V 6 M4V CAG CAG C 0 1 Y N N -22.422 -15.481 25.368 0.507 -2.205 -1.209 CAG M4V 7 M4V CAH CAH C 0 1 Y N N -22.083 -16.026 23.077 1.449 -2.560 0.985 CAH M4V 8 M4V CAI CAI C 0 1 Y N N -19.408 -12.816 20.530 -2.871 1.538 -0.791 CAI M4V 9 M4V CAJ CAJ C 0 1 Y N N -18.774 -14.239 22.297 -2.801 -0.179 0.888 CAJ M4V 10 M4V CAK CAK C 0 1 Y N N -20.618 -12.563 21.184 -1.493 1.594 -0.802 CAK M4V 11 M4V CAL CAL C 0 1 Y N N -19.989 -14.011 22.953 -1.423 -0.133 0.887 CAL M4V 12 M4V NAM NAM N 0 1 N N N -25.292 -11.111 23.069 3.921 2.395 0.082 NAM M4V 13 M4V NAN NAN N 0 1 N N N -26.609 -12.653 24.297 5.286 0.493 -0.013 NAN M4V 14 M4V NAO NAO N 0 1 Y N N -22.984 -11.748 22.590 1.477 1.957 0.079 NAO M4V 15 M4V CAP CAP C 0 1 Y N N -18.503 -13.632 21.101 -3.525 0.655 0.052 CAP M4V 16 M4V CAQ CAQ C 0 1 N N N -26.460 -11.437 23.665 5.113 1.844 0.049 CAQ M4V 17 M4V CAR CAR C 0 1 Y N N -20.903 -13.141 22.427 -0.757 0.756 0.040 CAR M4V 18 M4V CAS CAS C 0 1 Y N N -22.574 -15.139 24.044 1.165 -1.708 -0.083 CAS M4V 19 M4V CAT CAT C 0 1 Y N N -22.279 -12.899 22.935 0.718 0.809 0.033 CAT M4V 20 M4V CAU CAU C 0 1 Y N N -23.109 -13.802 23.591 1.560 -0.283 -0.022 CAU M4V 21 M4V CAV CAV C 0 1 N N N -25.575 -13.553 24.368 4.212 -0.328 -0.043 CAV M4V 22 M4V CAW CAW C 0 1 Y N N -24.256 -11.965 23.145 2.807 1.648 0.056 CAW M4V 23 M4V CAX CAX C 0 1 Y N N -24.337 -13.208 23.768 2.925 0.252 -0.007 CAX M4V 24 M4V HNAA HNAA H 0 0 N N N -27.337 -9.651 23.016 6.115 3.617 0.121 HNAA M4V 25 M4V HNAB HNAB H 0 0 N N N -28.387 -10.669 23.943 7.107 2.263 0.058 HNAB M4V 26 M4V HAD HAD H 0 1 N N N -20.960 -18.517 25.027 0.134 -5.413 -0.240 HAD M4V 27 M4V HAE HAE H 0 1 N N N -21.781 -16.973 26.760 -0.367 -3.921 -2.130 HAE M4V 28 M4V HAF HAF H 0 1 N N N -21.100 -17.888 22.645 1.297 -4.548 1.748 HAF M4V 29 M4V HAG HAG H 0 1 N N N -22.743 -14.797 26.139 0.285 -1.551 -2.039 HAG M4V 30 M4V HAH HAH H 0 1 N N N -22.174 -15.761 22.034 1.957 -2.181 1.859 HAH M4V 31 M4V HAI HAI H 0 1 N N N -19.201 -12.360 19.573 -3.442 2.188 -1.437 HAI M4V 32 M4V HAJ HAJ H 0 1 N N N -18.043 -14.900 22.739 -3.317 -0.866 1.542 HAJ M4V 33 M4V HAK HAK H 0 1 N N N -21.345 -11.911 20.723 -0.985 2.283 -1.459 HAK M4V 34 M4V HAL HAL H 0 1 N N N -20.205 -14.524 23.878 -0.859 -0.784 1.540 HAL M4V 35 M4V HNAN HNAN H 0 0 N N N -27.489 -12.884 24.712 6.181 0.120 -0.036 HNAN M4V 36 M4V HNAO HNAO H 0 0 N N N -22.661 -10.956 22.071 1.119 2.858 0.122 HNAO M4V 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 M4V NAA CAQ SING N N 1 M4V OAB CAV DOUB N N 2 M4V BR CAP SING N N 3 M4V CAD CAE DOUB Y N 4 M4V CAD CAF SING Y N 5 M4V CAE CAG SING Y N 6 M4V CAF CAH DOUB Y N 7 M4V CAG CAS DOUB Y N 8 M4V CAH CAS SING Y N 9 M4V CAI CAK DOUB Y N 10 M4V CAI CAP SING Y N 11 M4V CAJ CAL SING Y N 12 M4V CAJ CAP DOUB Y N 13 M4V CAK CAR SING Y N 14 M4V CAL CAR DOUB Y N 15 M4V NAM CAQ DOUB N N 16 M4V NAM CAW SING N N 17 M4V NAN CAQ SING N N 18 M4V NAN CAV SING N N 19 M4V NAO CAT SING Y N 20 M4V NAO CAW SING Y N 21 M4V CAR CAT SING N N 22 M4V CAS CAU SING N N 23 M4V CAT CAU DOUB Y N 24 M4V CAU CAX SING Y N 25 M4V CAV CAX SING N N 26 M4V CAW CAX DOUB Y N 27 M4V NAA HNAA SING N N 28 M4V NAA HNAB SING N N 29 M4V CAD HAD SING N N 30 M4V CAE HAE SING N N 31 M4V CAF HAF SING N N 32 M4V CAG HAG SING N N 33 M4V CAH HAH SING N N 34 M4V CAI HAI SING N N 35 M4V CAJ HAJ SING N N 36 M4V CAK HAK SING N N 37 M4V CAL HAL SING N N 38 M4V NAN HNAN SING N N 39 M4V NAO HNAO SING N N 40 # 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 M4V SMILES ACDLabs 12.01 "Brc4ccc(c2c(c1c(N=C(N)NC1=O)n2)c3ccccc3)cc4" M4V InChI InChI 1.03 "InChI=1S/C18H13BrN4O/c19-12-8-6-11(7-9-12)15-13(10-4-2-1-3-5-10)14-16(21-15)22-18(20)23-17(14)24/h1-9H,(H4,20,21,22,23,24)" M4V InChIKey InChI 1.03 QRTLRDCVNXIKGA-UHFFFAOYSA-N M4V SMILES_CANONICAL CACTVS 3.385 "NC1=Nc2[nH]c(c3ccc(Br)cc3)c(c4ccccc4)c2C(=O)N1" M4V SMILES CACTVS 3.385 "NC1=Nc2[nH]c(c3ccc(Br)cc3)c(c4ccccc4)c2C(=O)N1" M4V SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2c3c([nH]c2c4ccc(cc4)Br)N=C(NC3=O)N" M4V SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2c3c([nH]c2c4ccc(cc4)Br)N=C(NC3=O)N" # 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 M4V "SYSTEMATIC NAME" ACDLabs 12.01 "2-amino-6-(4-bromophenyl)-5-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one" M4V "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-azanyl-6-(4-bromophenyl)-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-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 M4V "Create component" 2014-01-16 EBI M4V "Modify name" 2014-01-20 EBI M4V "Initial release" 2015-01-21 RCSB #