data_1VM # _chem_comp.id 1VM _chem_comp.name "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 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 1VM _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 4LAE _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 1VM N11 N11 N 0 1 N N N -2.884 28.492 -3.038 -4.231 -2.699 1.907 N11 1VM 1 1VM C1 C1 C 0 1 Y N N -4.047 28.625 -3.703 -3.895 -1.973 0.784 C1 1VM 2 1VM N2 N2 N 0 1 Y N N -4.931 27.602 -3.779 -4.778 -1.771 -0.183 N2 1VM 3 1VM C6 C6 C 0 1 Y N N -4.394 29.904 -4.379 -2.600 -1.419 0.639 C6 1VM 4 1VM C5 C5 C 0 1 Y N N -5.684 29.962 -5.091 -2.313 -0.683 -0.537 C5 1VM 5 1VM N4 N4 N 0 1 Y N N -6.464 28.849 -5.103 -3.275 -0.540 -1.461 N4 1VM 6 1VM C3 C3 C 0 1 Y N N -6.102 27.705 -4.461 -4.468 -1.073 -1.272 C3 1VM 7 1VM N12 N12 N 0 1 N N N -6.948 26.636 -4.487 -5.432 -0.904 -2.248 N12 1VM 8 1VM C7 C7 C 0 1 Y N N -3.571 31.020 -4.362 -1.612 -1.582 1.618 C7 1VM 9 1VM C8 C8 C 0 1 Y N N -4.000 32.175 -5.026 -0.380 -1.031 1.434 C8 1VM 10 1VM C9 C9 C 0 1 Y N N -5.208 32.288 -5.729 -0.087 -0.302 0.277 C9 1VM 11 1VM C10 C10 C 0 1 Y N N -6.044 31.151 -5.733 -1.040 -0.125 -0.706 C10 1VM 12 1VM N13 N13 N 0 1 Y N N -5.560 33.460 -6.286 1.186 0.253 0.113 N13 1VM 13 1VM C14 C14 C 0 1 Y N N -6.560 34.176 -5.742 2.374 -0.441 -0.020 C14 1VM 14 1VM C18 C18 C 0 1 Y N N -7.474 33.985 -4.696 2.703 -1.789 -0.040 C18 1VM 15 1VM C19 C19 C 0 1 Y N N -8.440 34.961 -4.433 4.018 -2.173 -0.194 C19 1VM 16 1VM C22 C22 C 0 1 N N N -9.424 34.749 -3.303 4.373 -3.637 -0.215 C22 1VM 17 1VM C20 C20 C 0 1 Y N N -8.493 36.205 -5.263 5.018 -1.220 -0.331 C20 1VM 18 1VM C23 C23 C 0 1 N N N -9.525 37.277 -5.002 6.450 -1.658 -0.499 C23 1VM 19 1VM C21 C21 C 0 1 Y N N -7.580 36.389 -6.306 4.712 0.122 -0.314 C21 1VM 20 1VM C15 C15 C 0 1 Y N N -6.614 35.418 -6.575 3.383 0.529 -0.158 C15 1VM 21 1VM N16 N16 N 0 1 Y N N -5.621 35.332 -7.506 2.784 1.743 -0.104 N16 1VM 22 1VM C17 C17 C 0 1 Y N N -5.003 34.150 -7.280 1.490 1.591 0.049 C17 1VM 23 1VM C24 C24 C 0 1 Y N N -3.844 33.725 -8.108 0.513 2.688 0.149 C24 1VM 24 1VM N25 N25 N 0 1 Y N N -3.270 32.509 -8.078 0.796 3.960 0.098 N25 1VM 25 1VM C26 C26 C 0 1 Y N N -2.209 32.445 -8.948 -0.205 4.799 0.204 C26 1VM 26 1VM C27 C27 C 0 1 Y N N -1.907 33.608 -9.662 -1.417 4.246 0.353 C27 1VM 27 1VM S28 S28 S 0 1 Y N N -3.055 34.812 -9.189 -1.227 2.494 0.347 S28 1VM 28 1VM H1 H1 H 0 1 N N N -2.823 27.571 -2.654 -5.123 -3.069 1.996 H1 1VM 29 1VM H2 H2 H 0 1 N N N -2.121 28.642 -3.667 -3.574 -2.842 2.606 H2 1VM 30 1VM H3 H3 H 0 1 N N N -7.766 26.871 -5.012 -5.226 -0.402 -3.052 H3 1VM 31 1VM H4 H4 H 0 1 N N N -6.489 25.858 -4.916 -6.315 -1.288 -2.129 H4 1VM 32 1VM H5 H5 H 0 1 N N N -2.621 30.998 -3.848 -1.826 -2.142 2.516 H5 1VM 33 1VM H6 H6 H 0 1 N N N -3.355 33.041 -4.995 0.380 -1.158 2.191 H6 1VM 34 1VM H7 H7 H 0 1 N N N -6.992 31.201 -6.248 -0.806 0.439 -1.596 H7 1VM 35 1VM H8 H8 H 0 1 N N N -7.432 33.088 -4.096 1.930 -2.536 0.066 H8 1VM 36 1VM H9 H9 H 0 1 N N N -10.316 34.230 -3.685 4.334 -4.006 -1.240 H9 1VM 37 1VM H10 H10 H 0 1 N N N -8.954 34.140 -2.517 5.379 -3.773 0.182 H10 1VM 38 1VM H11 H11 H 0 1 N N N -9.718 35.723 -2.885 3.662 -4.192 0.397 H11 1VM 39 1VM H12 H12 H 0 1 N N N -10.428 37.069 -5.595 6.671 -1.779 -1.560 H12 1VM 40 1VM H13 H13 H 0 1 N N N -9.782 37.285 -3.933 7.113 -0.905 -0.074 H13 1VM 41 1VM H14 H14 H 0 1 N N N -9.116 38.257 -5.288 6.602 -2.608 0.014 H14 1VM 42 1VM H15 H15 H 0 1 N N N -7.622 37.286 -6.906 5.496 0.857 -0.421 H15 1VM 43 1VM H16 H16 H 0 1 N N N -1.635 31.539 -9.074 -0.062 5.869 0.173 H16 1VM 44 1VM H17 H17 H 0 1 N N N -1.106 33.732 -10.376 -2.349 4.782 0.454 H17 1VM 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 1VM C27 S28 SING Y N 1 1VM C27 C26 DOUB Y N 2 1VM S28 C24 SING Y N 3 1VM C26 N25 SING Y N 4 1VM C24 N25 DOUB Y N 5 1VM C24 C17 SING N N 6 1VM N16 C17 DOUB Y N 7 1VM N16 C15 SING Y N 8 1VM C17 N13 SING Y N 9 1VM C15 C21 DOUB Y N 10 1VM C15 C14 SING Y N 11 1VM C21 C20 SING Y N 12 1VM N13 C14 SING Y N 13 1VM N13 C9 SING N N 14 1VM C14 C18 DOUB Y N 15 1VM C10 C9 DOUB Y N 16 1VM C10 C5 SING Y N 17 1VM C9 C8 SING Y N 18 1VM C20 C23 SING N N 19 1VM C20 C19 DOUB Y N 20 1VM N4 C5 DOUB Y N 21 1VM N4 C3 SING Y N 22 1VM C5 C6 SING Y N 23 1VM C8 C7 DOUB Y N 24 1VM C18 C19 SING Y N 25 1VM N12 C3 SING N N 26 1VM C3 N2 DOUB Y N 27 1VM C19 C22 SING N N 28 1VM C6 C7 SING Y N 29 1VM C6 C1 DOUB Y N 30 1VM N2 C1 SING Y N 31 1VM C1 N11 SING N N 32 1VM N11 H1 SING N N 33 1VM N11 H2 SING N N 34 1VM N12 H3 SING N N 35 1VM N12 H4 SING N N 36 1VM C7 H5 SING N N 37 1VM C8 H6 SING N N 38 1VM C10 H7 SING N N 39 1VM C18 H8 SING N N 40 1VM C22 H9 SING N N 41 1VM C22 H10 SING N N 42 1VM C22 H11 SING N N 43 1VM C23 H12 SING N N 44 1VM C23 H13 SING N N 45 1VM C23 H14 SING N N 46 1VM C21 H15 SING N N 47 1VM C26 H16 SING N N 48 1VM C27 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 1VM SMILES ACDLabs 12.01 "n1ccsc1c2nc5c(n2c4cc3nc(nc(N)c3cc4)N)cc(c(c5)C)C" 1VM InChI InChI 1.03 "InChI=1S/C20H17N7S/c1-10-7-15-16(8-11(10)2)27(18(24-15)19-23-5-6-28-19)12-3-4-13-14(9-12)25-20(22)26-17(13)21/h3-9H,1-2H3,(H4,21,22,25,26)" 1VM InChIKey InChI 1.03 RLRIWYVVMLSWOC-UHFFFAOYSA-N 1VM SMILES_CANONICAL CACTVS 3.385 "Cc1cc2nc(n(c3ccc4c(N)nc(N)nc4c3)c2cc1C)c5sccn5" 1VM SMILES CACTVS 3.385 "Cc1cc2nc(n(c3ccc4c(N)nc(N)nc4c3)c2cc1C)c5sccn5" 1VM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc2c(cc1C)n(c(n2)c3nccs3)c4ccc5c(c4)nc(nc5N)N" 1VM SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc2c(cc1C)n(c(n2)c3nccs3)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 1VM "SYSTEMATIC NAME" ACDLabs 12.01 "7-[5,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine" 1VM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "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 1VM "Create component" 2013-06-20 RCSB 1VM "Initial release" 2014-02-19 RCSB #