data_91G # _chem_comp.id 91G _chem_comp.name "N~3~-[6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethyl-beta-alaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H33 Cl N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-27 _chem_comp.pdbx_modified_date 2017-08-18 _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 561.074 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 91G _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 5V9O _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 91G N12 N1 N 0 1 N N N 0.758 -14.376 72.550 -2.106 -2.093 0.226 N12 91G 1 91G C13 C1 C 0 1 N N N 1.291 -13.148 73.185 -2.965 -2.248 1.408 C13 91G 2 91G C17 C2 C 0 1 N N N 0.882 -14.429 71.095 -2.847 -2.374 -1.011 C17 91G 3 91G C20 C3 C 0 1 N N N 2.755 -8.869 70.426 -7.270 -5.662 -0.867 C20 91G 4 91G C24 C4 C 0 1 N N N 3.552 -18.063 77.490 -3.194 4.925 -0.194 C24 91G 5 91G C28 C5 C 0 1 N N N 4.264 -17.921 74.681 -2.892 8.737 -0.376 C28 91G 6 91G CL01 CL1 CL 0 0 N N N -3.550 -17.265 70.417 3.148 -2.926 0.526 CL01 91G 7 91G C02 C6 C 0 1 Y N N -2.487 -17.366 71.771 2.079 -1.564 0.403 C02 91G 8 91G C03 C7 C 0 1 Y N N -2.568 -18.456 72.661 2.611 -0.265 0.360 C03 91G 9 91G C04 C8 C 0 1 Y N N -1.736 -18.478 73.757 1.775 0.836 0.262 C04 91G 10 91G C05 C9 C 0 1 Y N N -0.729 -17.492 73.954 0.390 0.644 0.204 C05 91G 11 91G C06 C10 C 0 1 Y N N -0.594 -16.431 73.029 -0.134 -0.672 0.248 C06 91G 12 91G C07 C11 C 0 1 Y N N -1.514 -16.395 71.911 0.734 -1.768 0.342 C07 91G 13 91G N08 N2 N 0 1 Y N N 0.077 -17.627 75.046 -0.463 1.676 0.109 N08 91G 14 91G C09 C12 C 0 1 Y N N 1.001 -16.708 75.220 -1.764 1.465 0.056 C09 91G 15 91G N10 N3 N 0 1 Y N N 1.207 -15.656 74.405 -2.297 0.247 0.094 N10 91G 16 91G C11 C13 C 0 1 Y N N 0.453 -15.488 73.303 -1.540 -0.836 0.188 C11 91G 17 91G C14 C14 C 0 1 N N N 0.670 -11.919 72.556 -3.428 -3.705 1.512 C14 91G 18 91G N15 N4 N 0 1 N N N 0.800 -11.931 71.090 -4.051 -4.088 0.236 N15 91G 19 91G C16 C15 C 0 1 N N N 0.296 -13.176 70.449 -3.305 -3.836 -1.007 C16 91G 20 91G C18 C16 C 0 1 N N N 1.246 -10.898 70.369 -5.273 -4.656 0.206 C18 91G 21 91G C19 C17 C 0 1 N N N 1.680 -9.668 71.139 -5.893 -5.042 -1.113 C19 91G 22 91G O21 O1 O 0 1 N N N 1.332 -10.955 69.143 -5.874 -4.858 1.240 O21 91G 23 91G N22 N5 N 0 1 N N N 1.811 -16.780 76.296 -2.609 2.556 -0.042 N22 91G 24 91G C23 C18 C 0 1 N N N 2.082 -17.999 77.048 -2.054 3.911 -0.085 C23 91G 25 91G C25 C19 C 0 1 N N N 4.331 -19.188 76.797 -2.623 6.319 -0.238 C25 91G 26 91G N26 N6 N 0 1 N N N 4.634 -19.059 75.494 -3.447 7.382 -0.333 N26 91G 27 91G C27 C20 C 0 1 N N N 5.396 -20.108 74.847 -4.897 7.182 -0.394 C27 91G 28 91G O29 O2 O 0 1 N N N 4.676 -20.130 77.424 -1.423 6.485 -0.187 O29 91G 29 91G C30 C21 C 0 1 Y N N -3.665 -19.487 72.662 4.078 -0.070 0.421 C30 91G 30 91G C31 C22 C 0 1 Y N N -4.562 -19.470 73.722 4.650 0.578 1.500 C31 91G 31 91G C32 C23 C 0 1 Y N N -5.584 -20.398 73.806 6.031 0.766 1.566 C32 91G 32 91G O33 O3 O 0 1 N N N -6.428 -20.291 74.918 6.570 1.406 2.637 O33 91G 33 91G C34 C24 C 0 1 Y N N -5.776 -21.375 72.854 6.855 0.312 0.561 C34 91G 34 91G C35 C25 C 0 1 Y N N -4.888 -21.451 71.734 6.305 -0.350 -0.550 C35 91G 35 91G C36 C26 C 0 1 Y N N -3.811 -20.494 71.634 4.905 -0.551 -0.623 C36 91G 36 91G C37 C27 C 0 1 Y N N -2.933 -20.582 70.516 4.361 -1.214 -1.732 C37 91G 37 91G C38 C28 C 0 1 Y N N -3.131 -21.570 69.551 5.183 -1.655 -2.725 C38 91G 38 91G C39 C29 C 0 1 Y N N -4.178 -22.499 69.637 6.560 -1.458 -2.655 C39 91G 39 91G C40 C30 C 0 1 Y N N -5.056 -22.443 70.717 7.124 -0.825 -1.590 C40 91G 40 91G H1 H1 H 0 1 N N N 1.056 -13.164 74.259 -2.403 -1.980 2.303 H1 91G 41 91G H2 H2 H 0 1 N N N 2.382 -13.113 73.049 -3.833 -1.595 1.315 H2 91G 42 91G H3 H3 H 0 1 N N N 0.344 -15.312 70.720 -3.717 -1.720 -1.071 H3 91G 43 91G H4 H4 H 0 1 N N N 1.946 -14.507 70.827 -2.200 -2.198 -1.870 H4 91G 44 91G H5 H5 H 0 1 N N N 3.025 -7.993 71.034 -7.163 -6.549 -0.243 H5 91G 45 91G H6 H6 H 0 1 N N N 3.643 -9.500 70.278 -7.910 -4.937 -0.363 H6 91G 46 91G H7 H7 H 0 1 N N N 2.376 -8.534 69.449 -7.718 -5.940 -1.821 H7 91G 47 91G H8 H8 H 0 1 N N N 3.586 -18.230 78.577 -3.763 4.737 -1.104 H8 91G 48 91G H9 H9 H 0 1 N N N 4.033 -17.103 77.251 -3.850 4.829 0.671 H9 91G 49 91G H10 H10 H 0 1 N N N 3.693 -17.205 75.290 -2.704 9.020 -1.412 H10 91G 50 91G H11 H11 H 0 1 N N N 5.173 -17.434 74.297 -3.602 9.435 0.068 H11 91G 51 91G H12 H12 H 0 1 N N N 3.645 -18.259 73.837 -1.957 8.765 0.184 H12 91G 52 91G H13 H13 H 0 1 N N N -1.850 -19.265 74.488 2.188 1.833 0.230 H13 91G 53 91G H14 H14 H 0 1 N N N -1.439 -15.603 71.181 0.336 -2.772 0.371 H14 91G 54 91G H15 H15 H 0 1 N N N 1.173 -11.024 72.951 -2.571 -4.348 1.709 H15 91G 55 91G H16 H16 H 0 1 N N N -0.398 -11.885 72.819 -4.153 -3.802 2.320 H16 91G 56 91G H17 H17 H 0 1 N N N -0.799 -13.206 70.544 -3.951 -4.020 -1.865 H17 91G 57 91G H18 H18 H 0 1 N N N 0.571 -13.164 69.384 -2.436 -4.493 -1.051 H18 91G 58 91G H19 H19 H 0 1 N N N 0.803 -9.021 71.288 -5.253 -5.766 -1.617 H19 91G 59 91G H20 H20 H 0 1 N N N 2.071 -9.987 72.117 -5.999 -4.155 -1.737 H20 91G 60 91G H21 H21 H 0 1 N N N 2.703 -16.454 75.983 -3.569 2.423 -0.083 H21 91G 61 91G H22 H22 H 0 1 N N N 1.438 -18.022 77.939 -1.398 4.008 -0.950 H22 91G 62 91G H23 H23 H 0 1 N N N 1.860 -18.869 76.413 -1.485 4.099 0.825 H23 91G 63 91G H24 H24 H 0 1 N N N 5.609 -20.907 75.572 -5.394 8.149 -0.468 H24 91G 64 91G H25 H25 H 0 1 N N N 4.815 -20.519 74.009 -5.144 6.578 -1.267 H25 91G 65 91G H26 H26 H 0 1 N N N 6.342 -19.694 74.469 -5.231 6.670 0.508 H26 91G 66 91G H27 H27 H 0 1 N N N -4.460 -18.720 74.493 4.022 0.942 2.299 H27 91G 67 91G H28 H28 H 0 1 N N N -6.145 -19.565 75.462 6.811 0.818 3.365 H28 91G 68 91G H29 H29 H 0 1 N N N -6.590 -22.078 72.952 7.922 0.466 0.625 H29 91G 69 91G H30 H30 H 0 1 N N N -2.115 -19.884 70.415 3.295 -1.373 -1.799 H30 91G 70 91G H31 H31 H 0 1 N N N -2.456 -21.621 68.710 4.760 -2.161 -3.580 H31 91G 71 91G H32 H32 H 0 1 N N N -4.303 -23.251 68.872 7.190 -1.818 -3.455 H32 91G 72 91G H33 H33 H 0 1 N N N -5.868 -23.152 70.787 8.193 -0.679 -1.549 H33 91G 73 # 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 91G O21 C18 DOUB N N 1 91G C38 C39 DOUB Y N 2 91G C38 C37 SING Y N 3 91G C39 C40 SING Y N 4 91G C18 N15 SING N N 5 91G C18 C19 SING N N 6 91G CL01 C02 SING N N 7 91G C20 C19 SING N N 8 91G C16 N15 SING N N 9 91G C16 C17 SING N N 10 91G C37 C36 DOUB Y N 11 91G C40 C35 DOUB Y N 12 91G N15 C14 SING N N 13 91G C17 N12 SING N N 14 91G C36 C35 SING Y N 15 91G C36 C30 SING Y N 16 91G C35 C34 SING Y N 17 91G C02 C07 DOUB Y N 18 91G C02 C03 SING Y N 19 91G C07 C06 SING Y N 20 91G N12 C13 SING N N 21 91G N12 C11 SING N N 22 91G C14 C13 SING N N 23 91G C03 C30 SING N N 24 91G C03 C04 DOUB Y N 25 91G C30 C31 DOUB Y N 26 91G C34 C32 DOUB Y N 27 91G C06 C11 DOUB Y N 28 91G C06 C05 SING Y N 29 91G C11 N10 SING Y N 30 91G C31 C32 SING Y N 31 91G C04 C05 SING Y N 32 91G C32 O33 SING N N 33 91G C05 N08 DOUB Y N 34 91G N10 C09 DOUB Y N 35 91G C28 N26 SING N N 36 91G C27 N26 SING N N 37 91G N08 C09 SING Y N 38 91G C09 N22 SING N N 39 91G N26 C25 SING N N 40 91G N22 C23 SING N N 41 91G C25 O29 DOUB N N 42 91G C25 C24 SING N N 43 91G C23 C24 SING N N 44 91G C13 H1 SING N N 45 91G C13 H2 SING N N 46 91G C17 H3 SING N N 47 91G C17 H4 SING N N 48 91G C20 H5 SING N N 49 91G C20 H6 SING N N 50 91G C20 H7 SING N N 51 91G C24 H8 SING N N 52 91G C24 H9 SING N N 53 91G C28 H10 SING N N 54 91G C28 H11 SING N N 55 91G C28 H12 SING N N 56 91G C04 H13 SING N N 57 91G C07 H14 SING N N 58 91G C14 H15 SING N N 59 91G C14 H16 SING N N 60 91G C16 H17 SING N N 61 91G C16 H18 SING N N 62 91G C19 H19 SING N N 63 91G C19 H20 SING N N 64 91G N22 H21 SING N N 65 91G C23 H22 SING N N 66 91G C23 H23 SING N N 67 91G C27 H24 SING N N 68 91G C27 H25 SING N N 69 91G C27 H26 SING N N 70 91G C31 H27 SING N N 71 91G O33 H28 SING N N 72 91G C34 H29 SING N N 73 91G C37 H30 SING N N 74 91G C38 H31 SING N N 75 91G C39 H32 SING N N 76 91G C40 H33 SING N N 77 # 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 91G SMILES ACDLabs 12.01 "N1(CCN(CC1)C(CC)=O)c5c2c(cc(c(Cl)c2)c3cc(O)cc4c3cccc4)nc(NCCC(=O)N(C)C)n5" 91G InChI InChI 1.03 "InChI=1S/C30H33ClN6O3/c1-4-27(39)36-11-13-37(14-12-36)29-24-17-25(31)23(22-16-20(38)15-19-7-5-6-8-21(19)22)18-26(24)33-30(34-29)32-10-9-28(40)35(2)3/h5-8,15-18,38H,4,9-14H2,1-3H3,(H,32,33,34)" 91G InChIKey InChI 1.03 SOUWALPBQZASOK-UHFFFAOYSA-N 91G SMILES_CANONICAL CACTVS 3.385 "CCC(=O)N1CCN(CC1)c2nc(NCCC(=O)N(C)C)nc3cc(c(Cl)cc23)c4cc(O)cc5ccccc45" 91G SMILES CACTVS 3.385 "CCC(=O)N1CCN(CC1)c2nc(NCCC(=O)N(C)C)nc3cc(c(Cl)cc23)c4cc(O)cc5ccccc45" 91G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(=O)N1CCN(CC1)c2c3cc(c(cc3nc(n2)NCCC(=O)N(C)C)c4cc(cc5c4cccc5)O)Cl" 91G SMILES "OpenEye OEToolkits" 2.0.6 "CCC(=O)N1CCN(CC1)c2c3cc(c(cc3nc(n2)NCCC(=O)N(C)C)c4cc(cc5c4cccc5)O)Cl" # 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 91G "SYSTEMATIC NAME" ACDLabs 12.01 "N~3~-[6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethyl-beta-alaninamide" 91G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[[6-chloranyl-7-(3-oxidanylnaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]amino]-~{N},~{N}-dimethyl-propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 91G "Create component" 2017-03-27 RCSB 91G "Initial release" 2017-08-23 RCSB #