data_1VO # _chem_comp.id 1VO _chem_comp.name "7-[5,6-dimethyl-2-(1,3-thiazol-4-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H17 N7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-20 _chem_comp.pdbx_modified_date 2014-02-14 _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 387.461 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1VO _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 4LAH _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 1VO N12 N12 N 0 1 N N N -6.877 26.679 -4.448 5.458 -1.016 -2.239 N12 1VO 1 1VO C3 C3 C 0 1 Y N N -6.009 27.722 -4.408 4.492 -1.182 -1.263 C3 1VO 2 1VO N2 N2 N 0 1 Y N N -4.836 27.584 -3.737 4.803 -1.873 -0.170 N2 1VO 3 1VO N4 N4 N 0 1 Y N N -6.357 28.877 -5.036 3.303 -0.643 -1.452 N4 1VO 4 1VO C5 C5 C 0 1 Y N N -5.544 29.964 -5.021 2.339 -0.782 -0.529 C5 1VO 5 1VO C10 C10 C 0 1 Y N N -5.888 31.155 -5.653 1.068 -0.223 -0.699 C10 1VO 6 1VO C9 C9 C 0 1 Y N N -5.041 32.282 -5.652 0.113 -0.397 0.282 C9 1VO 7 1VO C8 C8 C 0 1 Y N N -3.831 32.152 -4.962 0.405 -1.123 1.442 C8 1VO 8 1VO C7 C7 C 0 1 Y N N -3.415 30.989 -4.307 1.636 -1.675 1.628 C7 1VO 9 1VO C6 C6 C 0 1 Y N N -4.256 29.880 -4.318 2.624 -1.516 0.649 C6 1VO 10 1VO C1 C1 C 0 1 Y N N -3.935 28.588 -3.656 3.921 -2.067 0.800 C1 1VO 11 1VO N11 N11 N 0 1 N N N -2.774 28.424 -3.002 4.256 -2.786 1.927 N11 1VO 12 1VO N13 N13 N 0 1 Y N N -5.418 33.435 -6.228 -1.159 0.159 0.116 N13 1VO 13 1VO C17 C17 C 0 1 Y N N -4.919 34.079 -7.284 -1.461 1.496 0.049 C17 1VO 14 1VO C22 C22 C 0 1 Y N N -3.742 33.679 -8.116 -0.481 2.595 0.147 C22 1VO 15 1VO N26 N26 N 0 1 Y N N -3.141 32.458 -7.975 0.821 2.391 0.313 N26 1VO 16 1VO C25 C25 C 0 1 Y N N -2.068 32.296 -8.790 1.574 3.432 0.384 C25 1VO 17 1VO S24 S24 S 0 1 Y N N -1.909 33.790 -9.664 0.643 4.858 0.235 S24 1VO 18 1VO C23 C23 C 0 1 Y N N -3.236 34.642 -8.992 -0.826 3.900 0.069 C23 1VO 19 1VO N16 N16 N 0 1 Y N N -5.580 35.237 -7.526 -2.753 1.649 -0.116 N16 1VO 20 1VO C15 C15 C 0 1 Y N N -6.561 35.325 -6.582 -3.356 0.435 -0.164 C15 1VO 21 1VO C21 C21 C 0 1 Y N N -7.559 36.267 -6.319 -4.684 0.029 -0.321 C21 1VO 22 1VO C20 C20 C 0 1 Y N N -8.442 36.086 -5.246 -4.993 -1.313 -0.329 C20 1VO 23 1VO C28 C28 C 0 1 N N N -9.511 37.124 -4.990 -6.425 -1.749 -0.498 C28 1VO 24 1VO C19 C19 C 0 1 Y N N -8.322 34.875 -4.373 -3.995 -2.266 -0.184 C19 1VO 25 1VO C27 C27 C 0 1 N N N -9.264 34.657 -3.214 -4.352 -3.730 -0.197 C27 1VO 26 1VO C18 C18 C 0 1 Y N N -7.323 33.931 -4.626 -2.679 -1.883 -0.029 C18 1VO 27 1VO C14 C14 C 0 1 Y N N -6.441 34.122 -5.702 -2.349 -0.536 -0.017 C14 1VO 28 1VO H1 H1 H 0 1 N N N -7.690 26.941 -4.968 6.341 -1.400 -2.118 H1 1VO 29 1VO H2 H2 H 0 1 N N N -6.438 25.897 -4.889 5.252 -0.518 -3.046 H2 1VO 30 1VO H3 H3 H 0 1 N N N -6.838 31.218 -6.163 0.835 0.339 -1.591 H3 1VO 31 1VO H4 H4 H 0 1 N N N -3.173 33.008 -4.933 -0.356 -1.248 2.198 H4 1VO 32 1VO H5 H5 H 0 1 N N N -2.461 30.952 -3.803 1.849 -2.233 2.528 H5 1VO 33 1VO H6 H6 H 0 1 N N N -2.729 27.497 -2.629 5.147 -3.158 2.017 H6 1VO 34 1VO H7 H7 H 0 1 N N N -2.012 28.567 -3.634 3.601 -2.920 2.629 H7 1VO 35 1VO H8 H8 H 0 1 N N N -1.442 31.420 -8.877 2.645 3.407 0.518 H8 1VO 36 1VO H9 H9 H 0 1 N N N -3.584 35.645 -9.191 -1.825 4.286 -0.065 H9 1VO 37 1VO H10 H10 H 0 1 N N N -7.650 37.141 -6.947 -5.466 0.765 -0.434 H10 1VO 38 1VO H11 H11 H 0 1 N N N -10.420 36.861 -5.551 -6.643 -1.877 -1.559 H11 1VO 39 1VO H12 H12 H 0 1 N N N -9.740 37.157 -3.915 -6.581 -2.695 0.021 H12 1VO 40 1VO H13 H13 H 0 1 N N N -9.150 38.110 -5.318 -7.088 -0.992 -0.080 H13 1VO 41 1VO H14 H14 H 0 1 N N N -10.141 34.088 -3.556 -4.311 -4.105 -1.219 H14 1VO 42 1VO H15 H15 H 0 1 N N N -8.747 34.094 -2.423 -3.644 -4.282 0.422 H15 1VO 43 1VO H16 H16 H 0 1 N N N -9.590 35.630 -2.818 -5.359 -3.862 0.199 H16 1VO 44 1VO H17 H17 H 0 1 N N N -7.230 33.058 -3.997 -1.908 -2.630 0.083 H17 1VO 45 # 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 1VO S24 C23 SING Y N 1 1VO S24 C25 SING Y N 2 1VO C23 C22 DOUB Y N 3 1VO C25 N26 DOUB Y N 4 1VO C22 N26 SING Y N 5 1VO C22 C17 SING N N 6 1VO N16 C17 DOUB Y N 7 1VO N16 C15 SING Y N 8 1VO C17 N13 SING Y N 9 1VO C15 C21 DOUB Y N 10 1VO C15 C14 SING Y N 11 1VO C21 C20 SING Y N 12 1VO N13 C14 SING Y N 13 1VO N13 C9 SING N N 14 1VO C14 C18 DOUB Y N 15 1VO C10 C9 DOUB Y N 16 1VO C10 C5 SING Y N 17 1VO C9 C8 SING Y N 18 1VO C20 C28 SING N N 19 1VO C20 C19 DOUB Y N 20 1VO N4 C5 DOUB Y N 21 1VO N4 C3 SING Y N 22 1VO C5 C6 SING Y N 23 1VO C8 C7 DOUB Y N 24 1VO C18 C19 SING Y N 25 1VO N12 C3 SING N N 26 1VO C3 N2 DOUB Y N 27 1VO C19 C27 SING N N 28 1VO C6 C7 SING Y N 29 1VO C6 C1 DOUB Y N 30 1VO N2 C1 SING Y N 31 1VO C1 N11 SING N N 32 1VO N12 H1 SING N N 33 1VO N12 H2 SING N N 34 1VO C10 H3 SING N N 35 1VO C8 H4 SING N N 36 1VO C7 H5 SING N N 37 1VO N11 H6 SING N N 38 1VO N11 H7 SING N N 39 1VO C25 H8 SING N N 40 1VO C23 H9 SING N N 41 1VO C21 H10 SING N N 42 1VO C28 H11 SING N N 43 1VO C28 H12 SING N N 44 1VO C28 H13 SING N N 45 1VO C27 H14 SING N N 46 1VO C27 H15 SING N N 47 1VO C27 H16 SING N N 48 1VO C18 H17 SING N N 49 # 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 1VO SMILES ACDLabs 12.01 "n5c(c1nc4c(n1c3cc2nc(nc(N)c2cc3)N)cc(c(c4)C)C)csc5" 1VO InChI InChI 1.03 "InChI=1S/C20H17N7S/c1-10-5-15-17(6-11(10)2)27(19(24-15)16-8-28-9-23-16)12-3-4-13-14(7-12)25-20(22)26-18(13)21/h3-9H,1-2H3,(H4,21,22,25,26)" 1VO InChIKey InChI 1.03 LTVJIDPPWFXVJV-UHFFFAOYSA-N 1VO SMILES_CANONICAL CACTVS 3.385 "Cc1cc2nc(n(c3ccc4c(N)nc(N)nc4c3)c2cc1C)c5cscn5" 1VO SMILES CACTVS 3.385 "Cc1cc2nc(n(c3ccc4c(N)nc(N)nc4c3)c2cc1C)c5cscn5" 1VO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc2c(cc1C)n(c(n2)c3cscn3)c4ccc5c(c4)nc(nc5N)N" 1VO SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc2c(cc1C)n(c(n2)c3cscn3)c4ccc5c(c4)nc(nc5N)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 1VO "SYSTEMATIC NAME" ACDLabs 12.01 "7-[5,6-dimethyl-2-(1,3-thiazol-4-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine" 1VO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "7-[5,6-dimethyl-2-(1,3-thiazol-4-yl)benzimidazol-1-yl]quinazoline-2,4-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1VO "Create component" 2013-06-20 RCSB 1VO "Initial release" 2014-02-19 RCSB #