data_VRV # _chem_comp.id VRV _chem_comp.name "6-(5-BROMO-2-HYDROXYPHENYL)-2-OXO-4-PHENYL-1,2-DIHYDROPYRIDINE-3-CARBONITRILE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H11 Br N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 367.196 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VRV _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2OBJ _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 VRV C1 C1 C 0 1 Y N N -20.805 38.962 1.947 2.316 -2.051 -3.810 C1 VRV 1 VRV C2 C2 C 0 1 Y N N -19.995 38.263 2.860 0.971 -2.381 -3.650 C2 VRV 2 VRV C3 C3 C 0 1 Y N N -19.120 37.249 2.399 0.398 -2.379 -2.378 C3 VRV 3 VRV C4 C4 C 0 1 Y N N -19.036 36.897 0.982 1.169 -2.046 -1.260 C4 VRV 4 VRV C5 C5 C 0 1 Y N N -19.889 37.648 0.106 2.517 -1.716 -1.426 C5 VRV 5 VRV C6 C6 C 0 1 Y N N -20.747 38.651 0.573 3.090 -1.718 -2.698 C6 VRV 6 VRV C7 C7 C 0 1 Y N N -18.171 35.886 0.471 0.604 -2.035 0.055 C7 VRV 7 VRV N8 N8 N 0 1 Y N N -17.396 35.170 1.314 0.650 -3.186 0.806 N8 VRV 8 VRV C9 C9 C 0 1 Y N N -16.557 34.213 0.963 0.142 -3.293 2.087 C9 VRV 9 VRV C10 C10 C 0 1 Y N N -16.398 33.841 -0.414 -0.491 -2.050 2.657 C10 VRV 10 VRV C11 C11 C 0 1 Y N N -17.191 34.556 -1.423 -0.529 -0.922 1.907 C11 VRV 11 VRV C12 C12 C 0 1 Y N N -18.070 35.574 -0.940 0.043 -0.929 0.564 C12 VRV 12 VRV C13 C13 C 0 1 Y N N -17.146 34.312 -2.814 -1.133 0.268 2.444 C13 VRV 13 VRV C14 C14 C 0 1 Y N N -17.888 33.228 -3.418 -2.490 0.501 2.248 C14 VRV 14 VRV C15 C15 C 0 1 Y N N -17.831 32.988 -4.816 -3.075 1.655 2.769 C15 VRV 15 VRV C16 C16 C 0 1 Y N N -17.040 33.821 -5.642 -2.300 2.569 3.483 C16 VRV 16 VRV C17 C17 C 0 1 Y N N -16.298 34.896 -5.086 -0.939 2.329 3.676 C17 VRV 17 VRV C18 C18 C 0 1 Y N N -16.348 35.142 -3.692 -0.354 1.175 3.155 C18 VRV 18 VRV C19 C19 C 0 1 N N N -15.464 32.787 -0.721 -1.027 -2.127 3.978 C19 VRV 19 VRV N20 N20 N 0 1 N N N -14.724 31.937 -0.986 -1.463 -2.189 5.052 N20 VRV 20 VRV O21 O21 O 0 1 N N N -15.885 33.637 2.014 0.192 -4.334 2.740 O21 VRV 21 VRV O22 O22 O 0 1 N N N -18.375 36.640 3.378 -0.919 -2.707 -2.250 O22 VRV 22 VRV BR23 BR23 BR 0 0 N N N -21.825 39.596 -0.691 4.913 -1.271 -2.916 BR23 VRV 23 VRV H1 H1 H 0 1 N N N -21.471 39.736 2.298 2.746 -2.059 -4.808 H1 VRV 24 VRV H2 H2 H 0 1 N N N -20.040 38.499 3.913 0.374 -2.641 -4.521 H2 VRV 25 VRV H5 H5 H 0 1 N N N -19.868 37.432 -0.952 3.121 -1.456 -0.558 H5 VRV 26 VRV HN8 HN8 H 0 1 N N N -17.464 35.383 2.289 1.084 -4.007 0.392 HN8 VRV 27 VRV H12 H12 H 0 1 N N N -18.675 36.125 -1.645 -0.004 -0.006 -0.008 H12 VRV 28 VRV H14 H14 H 0 1 N N N -18.496 32.590 -2.795 -3.107 -0.202 1.695 H14 VRV 29 VRV H15 H15 H 0 1 N N N -18.390 32.171 -5.248 -4.134 1.842 2.620 H15 VRV 30 VRV H16 H16 H 0 1 N N N -17.000 33.637 -6.706 -2.756 3.468 3.889 H16 VRV 31 VRV H17 H17 H 0 1 N N N -15.696 35.525 -5.725 -0.336 3.041 4.231 H17 VRV 32 VRV H18 H18 H 0 1 N N N -15.781 35.962 -3.277 0.708 1.002 3.313 H18 VRV 33 VRV HO22 HO22 H 0 0 N N N -17.490 36.499 3.062 -1.152 -2.797 -1.313 HO22 VRV 34 # 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 VRV C1 C6 SING Y N 1 VRV C1 C2 DOUB Y N 2 VRV C1 H1 SING N N 3 VRV C2 C3 SING Y N 4 VRV C2 H2 SING N N 5 VRV C3 C4 DOUB Y N 6 VRV C3 O22 SING N N 7 VRV C4 C5 SING Y N 8 VRV C4 C7 SING Y N 9 VRV C5 C6 DOUB Y N 10 VRV C5 H5 SING N N 11 VRV C6 BR23 SING N N 12 VRV C7 C12 DOUB Y N 13 VRV C7 N8 SING Y N 14 VRV N8 C9 SING Y N 15 VRV N8 HN8 SING N N 16 VRV C9 C10 SING Y N 17 VRV C9 O21 DOUB N N 18 VRV C10 C11 DOUB Y N 19 VRV C10 C19 SING N N 20 VRV C11 C13 SING Y N 21 VRV C11 C12 SING Y N 22 VRV C12 H12 SING N N 23 VRV C13 C18 DOUB Y N 24 VRV C13 C14 SING Y N 25 VRV C14 C15 DOUB Y N 26 VRV C14 H14 SING N N 27 VRV C15 C16 SING Y N 28 VRV C15 H15 SING N N 29 VRV C16 C17 DOUB Y N 30 VRV C16 H16 SING N N 31 VRV C17 C18 SING Y N 32 VRV C17 H17 SING N N 33 VRV C18 H18 SING N N 34 VRV C19 N20 TRIP N N 35 VRV O22 HO22 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 VRV SMILES ACDLabs 10.04 "N#CC2=C(C=C(c1cc(Br)ccc1O)NC2=O)c3ccccc3" VRV SMILES_CANONICAL CACTVS 3.341 "Oc1ccc(Br)cc1C2=CC(=C(C#N)C(=O)N2)c3ccccc3" VRV SMILES CACTVS 3.341 "Oc1ccc(Br)cc1C2=CC(=C(C#N)C(=O)N2)c3ccccc3" VRV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C2=C(C(=O)NC(=C2)c3cc(ccc3O)Br)C#N" VRV SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C2=C(C(=O)NC(=C2)c3cc(ccc3O)Br)C#N" VRV InChI InChI 1.03 "InChI=1S/C18H11BrN2O2/c19-12-6-7-17(22)14(8-12)16-9-13(11-4-2-1-3-5-11)15(10-20)18(23)21-16/h1-9,22H,(H,21,23)" VRV InChIKey InChI 1.03 SVSYJTYGPLVUOZ-UHFFFAOYSA-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 VRV "SYSTEMATIC NAME" ACDLabs 10.04 "6-(5-bromo-2-hydroxyphenyl)-2-oxo-4-phenyl-1,2-dihydropyridine-3-carbonitrile" VRV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-(5-bromo-2-hydroxy-phenyl)-2-oxo-4-phenyl-1H-pyridine-3-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site VRV "Create component" 2006-12-20 RCSB VRV "Modify aromatic_flag" 2011-06-04 RCSB VRV "Modify descriptor" 2011-06-04 RCSB #