data_4QV # _chem_comp.id 4QV _chem_comp.name "5-hydroxy-1'H-1,2'-bibenzimidazol-2(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H10 N4 O2" _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 2016-07-15 _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 266.255 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4QV _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 4ZS0 _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 4QV OAA O1 O 0 1 N N N -3.753 32.458 -9.208 -0.180 -3.039 0.003 OAA 4QV 1 4QV CAB C1 C 0 1 N N N -4.610 31.652 -8.833 -0.902 -2.061 -0.001 CAB 4QV 2 4QV NAK N1 N 0 1 N N N -5.298 30.848 -9.628 -2.248 -2.091 0.001 NAK 4QV 3 4QV CAJ C2 C 0 1 Y N N -6.124 30.131 -8.864 -2.718 -0.779 -0.005 CAJ 4QV 4 4QV CAI C3 C 0 1 Y N N -7.026 29.179 -9.192 -3.989 -0.225 -0.006 CAI 4QV 5 4QV CAG C4 C 0 1 Y N N -7.798 28.553 -8.206 -4.140 1.152 -0.013 CAG 4QV 6 4QV OAH O2 O 0 1 N N N -8.724 27.591 -8.512 -5.385 1.698 -0.014 OAH 4QV 7 4QV CAF C5 C 0 1 Y N N -7.597 28.945 -6.884 -3.022 1.977 -0.019 CAF 4QV 8 4QV CAE C6 C 0 1 Y N N -6.649 29.934 -6.601 -1.754 1.429 -0.018 CAE 4QV 9 4QV CAD C7 C 0 1 Y N N -5.930 30.513 -7.584 -1.596 0.052 -0.011 CAD 4QV 10 4QV NAC N2 N 0 1 N N N -4.987 31.476 -7.572 -0.477 -0.783 -0.003 NAC 4QV 11 4QV CAL C8 C 0 1 Y N N -4.464 32.140 -6.517 0.846 -0.368 -0.001 CAL 4QV 12 4QV NAM N3 N 0 1 Y N N -4.644 31.822 -5.230 1.929 -1.200 0.004 NAM 4QV 13 4QV CAN C9 C 0 1 Y N N -3.963 32.702 -4.502 3.060 -0.402 0.004 CAN 4QV 14 4QV CAT C10 C 0 1 Y N N -3.829 32.808 -3.180 4.421 -0.663 0.008 CAT 4QV 15 4QV CAS C11 C 0 1 Y N N -3.041 33.824 -2.642 5.321 0.383 0.007 CAS 4QV 16 4QV CAR C12 C 0 1 Y N N -2.408 34.712 -3.505 4.873 1.696 0.004 CAR 4QV 17 4QV CAQ C13 C 0 1 Y N N -2.587 34.550 -4.878 3.524 1.974 0.001 CAQ 4QV 18 4QV CAO C14 C 0 1 Y N N -3.354 33.559 -5.345 2.600 0.926 0.000 CAO 4QV 19 4QV NAP N4 N 0 1 Y N N -3.666 33.213 -6.596 1.242 0.879 -0.008 NAP 4QV 20 4QV H1 H1 H 0 1 N N N -5.214 30.789 -10.623 -2.798 -2.890 0.005 H1 4QV 21 4QV H2 H2 H 0 1 N N N -7.153 28.898 -10.227 -4.859 -0.865 -0.002 H2 4QV 22 4QV H3 H3 H 0 1 N N N -9.143 27.289 -7.715 -5.744 1.860 0.869 H3 4QV 23 4QV H4 H4 H 0 1 N N N -8.167 28.490 -6.087 -3.145 3.049 -0.024 H4 4QV 24 4QV H5 H5 H 0 1 N N N -6.490 30.239 -5.577 -0.887 2.073 -0.022 H5 4QV 25 4QV H6 H6 H 0 1 N N N -5.191 31.062 -4.880 1.909 -2.170 0.006 H6 4QV 26 4QV H7 H7 H 0 1 N N N -4.330 32.108 -2.527 4.777 -1.683 0.011 H7 4QV 27 4QV H8 H8 H 0 1 N N N -2.924 33.920 -1.573 6.381 0.178 0.011 H8 4QV 28 4QV H9 H9 H 0 1 N N N -1.791 35.510 -3.120 5.587 2.506 0.004 H9 4QV 29 4QV H10 H10 H 0 1 N N N -2.104 35.227 -5.567 3.182 2.998 -0.002 H10 4QV 30 # 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 4QV NAK CAJ SING N N 1 4QV NAK CAB SING N N 2 4QV OAA CAB DOUB N N 3 4QV CAI CAJ DOUB Y N 4 4QV CAI CAG SING Y N 5 4QV CAJ CAD SING Y N 6 4QV CAB NAC SING N N 7 4QV OAH CAG SING N N 8 4QV CAG CAF DOUB Y N 9 4QV CAD NAC SING N N 10 4QV CAD CAE DOUB Y N 11 4QV NAC CAL SING N N 12 4QV CAF CAE SING Y N 13 4QV NAP CAL DOUB Y N 14 4QV NAP CAO SING Y N 15 4QV CAL NAM SING Y N 16 4QV CAO CAQ DOUB Y N 17 4QV CAO CAN SING Y N 18 4QV NAM CAN SING Y N 19 4QV CAQ CAR SING Y N 20 4QV CAN CAT DOUB Y N 21 4QV CAR CAS DOUB Y N 22 4QV CAT CAS SING Y N 23 4QV NAK H1 SING N N 24 4QV CAI H2 SING N N 25 4QV OAH H3 SING N N 26 4QV CAF H4 SING N N 27 4QV CAE H5 SING N N 28 4QV NAM H6 SING N N 29 4QV CAT H7 SING N N 30 4QV CAS H8 SING N N 31 4QV CAR H9 SING N N 32 4QV CAQ H10 SING N N 33 # 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 4QV SMILES ACDLabs 12.01 "O=C1N(c2c(N1)cc(cc2)O)c4nc3ccccc3n4" 4QV InChI InChI 1.03 "InChI=1S/C14H10N4O2/c19-8-5-6-12-11(7-8)17-14(20)18(12)13-15-9-3-1-2-4-10(9)16-13/h1-7,19H,(H,15,16)(H,17,20)" 4QV InChIKey InChI 1.03 YOEAQWYCBDUGQE-UHFFFAOYSA-N 4QV SMILES_CANONICAL CACTVS 3.385 "Oc1ccc2N(C(=O)Nc2c1)c3[nH]c4ccccc4n3" 4QV SMILES CACTVS 3.385 "Oc1ccc2N(C(=O)Nc2c1)c3[nH]c4ccccc4n3" 4QV SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)[nH]c(n2)N3c4ccc(cc4NC3=O)O" 4QV SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)[nH]c(n2)N3c4ccc(cc4NC3=O)O" # 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 4QV "SYSTEMATIC NAME" ACDLabs 12.01 "5-hydroxy-1'H-1,2'-bibenzimidazol-2(3H)-one" 4QV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-(1H-benzimidazol-2-yl)-6-oxidanyl-1H-benzimidazol-2-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 4QV "Create component" 2015-05-13 EBI 4QV "Initial release" 2016-07-20 RCSB #