data_1VN # _chem_comp.id 1VN _chem_comp.name "6-chloro-7-[5,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H16 Cl 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 421.906 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1VN _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 4LAG _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 1VN CL1 CL1 CL 0 0 N N N -2.835 33.514 -5.080 -0.374 0.209 2.716 CL1 1VN 1 1VN C8 C8 C 0 1 Y N N -3.934 32.105 -5.083 0.664 -0.226 1.395 C8 1VN 2 1VN C7 C7 C 0 1 Y N N -3.512 30.968 -4.397 1.940 -0.633 1.646 C7 1VN 3 1VN C6 C6 C 0 1 Y N N -4.350 29.856 -4.393 2.780 -0.985 0.583 C6 1VN 4 1VN C1 C1 C 0 1 Y N N -3.998 28.594 -3.691 4.113 -1.414 0.793 C1 1VN 5 1VN N11 N11 N 0 1 N N N -2.826 28.475 -3.045 4.634 -1.501 2.067 N11 1VN 6 1VN C9 C9 C 0 1 Y N N -5.224 32.216 -5.823 0.178 -0.160 0.083 C9 1VN 7 1VN C10 C10 C 0 1 Y N N -6.036 31.068 -5.772 0.984 -0.501 -0.984 C10 1VN 8 1VN C5 C5 C 0 1 Y N N -5.645 29.906 -5.095 2.300 -0.916 -0.749 C5 1VN 9 1VN N4 N4 N 0 1 Y N N -6.437 28.804 -5.081 3.123 -1.258 -1.751 N4 1VN 10 1VN C3 C3 C 0 1 Y N N -6.069 27.681 -4.410 4.359 -1.646 -1.498 C3 1VN 11 1VN N12 N12 N 0 1 N N N -6.930 26.629 -4.420 5.176 -1.991 -2.560 N12 1VN 12 1VN N2 N2 N 0 1 Y N N -4.893 27.581 -3.738 4.847 -1.730 -0.264 N2 1VN 13 1VN N14 N14 N 0 1 Y N N -5.605 33.376 -6.410 -1.136 0.255 -0.147 N14 1VN 14 1VN C18 C18 C 0 1 Y N N -5.086 34.056 -7.437 -1.559 1.543 -0.363 C18 1VN 15 1VN C25 C25 C 0 1 Y N N -3.920 33.636 -8.252 -0.687 2.730 -0.384 C25 1VN 16 1VN N29 N29 N 0 1 Y N N -3.357 32.419 -8.209 -1.082 3.956 -0.588 N29 1VN 17 1VN C28 C28 C 0 1 Y N N -2.263 32.354 -9.039 -0.162 4.889 -0.571 C28 1VN 18 1VN C27 C27 C 0 1 Y N N -1.919 33.522 -9.728 1.091 4.471 -0.345 C27 1VN 19 1VN S26 S26 S 0 1 Y N N -3.066 34.741 -9.275 1.056 2.721 -0.130 S26 1VN 20 1VN N17 N17 N 0 1 Y N N -5.725 35.229 -7.677 -2.858 1.557 -0.547 N17 1VN 21 1VN C16 C16 C 0 1 Y N N -6.711 35.316 -6.737 -3.345 0.296 -0.463 C16 1VN 22 1VN C22 C22 C 0 1 Y N N -7.694 36.280 -6.472 -4.629 -0.246 -0.579 C22 1VN 23 1VN C21 C21 C 0 1 Y N N -8.589 36.103 -5.408 -4.813 -1.603 -0.440 C21 1VN 24 1VN C24 C24 C 0 1 N N N -9.645 37.146 -5.128 -6.197 -2.187 -0.565 C24 1VN 25 1VN C20 C20 C 0 1 Y N N -8.493 34.888 -4.546 -3.734 -2.438 -0.188 C20 1VN 26 1VN C23 C23 C 0 1 N N N -9.461 34.696 -3.398 -3.955 -3.922 -0.040 C23 1VN 27 1VN C19 C19 C 0 1 Y N N -7.511 33.919 -4.806 -2.461 -1.921 -0.071 C19 1VN 28 1VN C15 C15 C 0 1 Y N N -6.610 34.097 -5.871 -2.255 -0.556 -0.206 C15 1VN 29 1VN H1 H1 H 0 1 N N N -2.562 30.950 -3.883 2.302 -0.684 2.662 H1 1VN 30 1VN H2 H2 H 0 1 N N N -2.758 27.562 -2.642 4.087 -1.267 2.832 H2 1VN 31 1VN H3 H3 H 0 1 N N N -2.074 28.610 -3.691 5.549 -1.796 2.197 H3 1VN 32 1VN H4 H4 H 0 1 N N N -6.993 31.083 -6.272 0.602 -0.448 -1.993 H4 1VN 33 1VN H5 H5 H 0 1 N N N -7.743 26.868 -4.952 4.838 -1.944 -3.467 H5 1VN 34 1VN H6 H6 H 0 1 N N N -6.482 25.836 -4.833 6.088 -2.278 -2.396 H6 1VN 35 1VN H7 H7 H 0 1 N N N -1.695 31.443 -9.154 -0.399 5.930 -0.731 H7 1VN 36 1VN H8 H8 H 0 1 N N N -1.093 33.642 -10.414 1.969 5.097 -0.296 H8 1VN 37 1VN H9 H9 H 0 1 N N N -7.762 37.163 -7.090 -5.474 0.398 -0.775 H9 1VN 38 1VN H10 H10 H 0 1 N N N -10.559 36.904 -5.691 -6.388 -2.449 -1.605 H10 1VN 39 1VN H11 H11 H 0 1 N N N -9.870 37.160 -4.051 -6.272 -3.080 0.055 H11 1VN 40 1VN H12 H12 H 0 1 N N N -9.275 38.135 -5.438 -6.932 -1.452 -0.235 H12 1VN 41 1VN H13 H13 H 0 1 N N N -10.349 34.153 -3.753 -3.866 -4.401 -1.015 H13 1VN 42 1VN H14 H14 H 0 1 N N N -8.973 34.118 -2.600 -3.208 -4.335 0.637 H14 1VN 43 1VN H15 H15 H 0 1 N N N -9.765 35.678 -3.007 -4.951 -4.102 0.364 H15 1VN 44 1VN H16 H16 H 0 1 N N N -7.447 33.036 -4.187 -1.626 -2.577 0.126 H16 1VN 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 1VN C27 S26 SING Y N 1 1VN C27 C28 DOUB Y N 2 1VN S26 C25 SING Y N 3 1VN C28 N29 SING Y N 4 1VN C25 N29 DOUB Y N 5 1VN C25 C18 SING N N 6 1VN N17 C18 DOUB Y N 7 1VN N17 C16 SING Y N 8 1VN C18 N14 SING Y N 9 1VN C16 C22 DOUB Y N 10 1VN C16 C15 SING Y N 11 1VN C22 C21 SING Y N 12 1VN N14 C15 SING Y N 13 1VN N14 C9 SING N N 14 1VN C15 C19 DOUB Y N 15 1VN C9 C10 DOUB Y N 16 1VN C9 C8 SING Y N 17 1VN C10 C5 SING Y N 18 1VN C21 C24 SING N N 19 1VN C21 C20 DOUB Y N 20 1VN C5 N4 DOUB Y N 21 1VN C5 C6 SING Y N 22 1VN C8 CL1 SING N N 23 1VN C8 C7 DOUB Y N 24 1VN N4 C3 SING Y N 25 1VN C19 C20 SING Y N 26 1VN C20 C23 SING N N 27 1VN N12 C3 SING N N 28 1VN C3 N2 DOUB Y N 29 1VN C7 C6 SING Y N 30 1VN C6 C1 DOUB Y N 31 1VN N2 C1 SING Y N 32 1VN C1 N11 SING N N 33 1VN C7 H1 SING N N 34 1VN N11 H2 SING N N 35 1VN N11 H3 SING N N 36 1VN C10 H4 SING N N 37 1VN N12 H5 SING N N 38 1VN N12 H6 SING N N 39 1VN C28 H7 SING N N 40 1VN C27 H8 SING N N 41 1VN C22 H9 SING N N 42 1VN C24 H10 SING N N 43 1VN C24 H11 SING N N 44 1VN C24 H12 SING N N 45 1VN C23 H13 SING N N 46 1VN C23 H14 SING N N 47 1VN C23 H15 SING N N 48 1VN C19 H16 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 1VN SMILES ACDLabs 12.01 "Clc5cc1c(nc(nc1N)N)cc5n2c4c(nc2c3nccs3)cc(c(c4)C)C" 1VN InChI InChI 1.03 "InChI=1S/C20H16ClN7S/c1-9-5-14-16(6-10(9)2)28(18(25-14)19-24-3-4-29-19)15-8-13-11(7-12(15)21)17(22)27-20(23)26-13/h3-8H,1-2H3,(H4,22,23,26,27)" 1VN InChIKey InChI 1.03 WSVACSSBUCFLCD-UHFFFAOYSA-N 1VN SMILES_CANONICAL CACTVS 3.385 "Cc1cc2nc(n(c3cc4nc(N)nc(N)c4cc3Cl)c2cc1C)c5sccn5" 1VN SMILES CACTVS 3.385 "Cc1cc2nc(n(c3cc4nc(N)nc(N)c4cc3Cl)c2cc1C)c5sccn5" 1VN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc2c(cc1C)n(c(n2)c3nccs3)c4cc5c(cc4Cl)c(nc(n5)N)N" 1VN SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc2c(cc1C)n(c(n2)c3nccs3)c4cc5c(cc4Cl)c(nc(n5)N)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 1VN "SYSTEMATIC NAME" ACDLabs 12.01 "6-chloro-7-[5,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine" 1VN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-chloranyl-7-[5,6-dimethyl-2-(1,3-thiazol-2-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 1VN "Create component" 2013-06-20 RCSB 1VN "Initial release" 2014-02-19 RCSB #