data_G7X # _chem_comp.id G7X _chem_comp.name "ISPINESIB MESILATE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H33 Cl N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-10-29 _chem_comp.pdbx_modified_date 2014-09-05 _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 517.062 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G7X _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 4A5Y _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 G7X CAN CAN C 0 1 Y N N 29.777 7.521 47.485 -3.451 -1.182 -2.102 CAN G7X 1 G7X CAO CAO C 0 1 Y N N 31.089 7.468 47.937 -4.456 -0.674 -2.898 CAO G7X 2 G7X CAY CAY C 0 1 Y N N 32.024 6.740 47.222 -5.260 0.352 -2.433 CAY G7X 3 G7X CAZ CAZ C 0 1 N N N 33.481 6.665 47.710 -6.357 0.901 -3.308 CAZ G7X 4 G7X CAX CAX C 0 1 Y N N 31.661 6.072 46.065 -5.062 0.874 -1.167 CAX G7X 5 G7X CAW CAW C 0 1 Y N N 30.362 6.111 45.613 -4.059 0.376 -0.361 CAW G7X 6 G7X CAM CAM C 0 1 Y N N 29.424 6.873 46.308 -3.245 -0.659 -0.825 CAM G7X 7 G7X CAL CAL C 0 1 N N N 27.968 6.868 45.810 -2.169 -1.198 0.034 CAL G7X 8 G7X OAV OAV O 0 1 N N N 27.329 5.831 46.047 -1.971 -2.397 0.080 OAV G7X 9 G7X NAK NAK N 0 1 N N N 27.426 7.933 45.151 -1.407 -0.361 0.765 NAK G7X 10 G7X CAU CAU C 0 1 N N N 26.005 7.838 44.682 -1.782 1.050 0.891 CAU G7X 11 G7X CBC CBC C 0 1 N N N 25.898 6.920 43.470 -2.494 1.271 2.227 CBC G7X 12 G7X CBD CBD C 0 1 N N N 26.089 5.426 43.804 -3.075 2.686 2.267 CBD G7X 13 G7X NBE NBE N 0 1 N N N 26.152 4.683 42.542 -3.655 2.940 3.593 NBE G7X 14 G7X CAJ CAJ C 0 1 N N R 28.122 9.213 44.795 -0.204 -0.861 1.435 CAJ G7X 15 G7X CAB CAB C 0 1 N N N 27.386 10.399 45.354 -0.280 -0.538 2.929 CAB G7X 16 G7X CAA CAA C 0 1 N N N 27.005 10.231 46.839 -1.495 -1.238 3.541 CAA G7X 17 G7X CAC CAC C 0 1 N N N 28.247 11.627 45.108 0.994 -1.027 3.622 CAC G7X 18 G7X CAI CAI C 0 1 N N N 28.093 9.410 43.261 1.013 -0.202 0.840 CAI G7X 19 G7X NAH NAH N 0 1 N N N 26.955 9.814 42.694 0.912 1.028 0.435 NAH G7X 20 G7X CAG CAG C 0 1 Y N N 26.854 10.007 41.370 1.966 1.685 -0.111 CAG G7X 21 G7X CAF CAF C 0 1 Y N N 25.634 10.404 40.816 1.859 3.007 -0.547 CAF G7X 22 G7X CAE CAE C 0 1 Y N N 25.501 10.585 39.412 2.959 3.632 -1.094 CAE G7X 23 G7X CLD CLD CL 0 0 N N N 23.975 11.080 38.693 2.829 5.277 -1.636 CLD G7X 24 G7X CAP CAP C 0 1 Y N N 26.602 10.361 38.577 4.170 2.962 -1.218 CAP G7X 25 G7X CAQ CAQ C 0 1 Y N N 27.806 9.960 39.139 4.298 1.667 -0.799 CAQ G7X 26 G7X CAR CAR C 0 1 Y N N 27.935 9.772 40.520 3.201 1.012 -0.241 CAR G7X 27 G7X CAS CAS C 0 1 N N N 29.144 9.380 41.056 3.282 -0.379 0.227 CAS G7X 28 G7X OBA OBA O 0 1 N N N 30.149 9.184 40.344 4.316 -1.015 0.144 OBA G7X 29 G7X NAT NAT N 0 1 N N N 29.209 9.204 42.449 2.162 -0.923 0.759 NAT G7X 30 G7X CBB CBB C 0 1 N N N 30.471 8.783 43.080 2.188 -2.304 1.246 CBB G7X 31 G7X CBG CBG C 0 1 Y N N 31.159 10.018 43.713 2.028 -3.250 0.083 CBG G7X 32 G7X CBH CBH C 0 1 Y N N 31.600 9.981 45.048 3.120 -3.569 -0.703 CBH G7X 33 G7X CBK CBK C 0 1 Y N N 32.233 11.105 45.621 2.974 -4.437 -1.769 CBK G7X 34 G7X CBJ CBJ C 0 1 Y N N 32.404 12.276 44.881 1.736 -4.985 -2.049 CBJ G7X 35 G7X CBI CBI C 0 1 Y N N 31.978 12.304 43.551 0.645 -4.667 -1.262 CBI G7X 36 G7X CBF CBF C 0 1 Y N N 31.351 11.193 42.974 0.792 -3.803 -0.193 CBF G7X 37 G7X HAN HAN H 0 1 N N N 29.033 8.065 48.047 -2.826 -1.985 -2.465 HAN G7X 38 G7X HAO HAO H 0 1 N N N 31.377 7.990 48.838 -4.616 -1.077 -3.887 HAO G7X 39 G7X HAZ1 HAZ1 H 0 0 N N N 33.598 5.804 48.385 -7.277 0.344 -3.131 HAZ1 G7X 40 G7X HAZ2 HAZ2 H 0 0 N N N 34.151 6.548 46.846 -6.518 1.953 -3.071 HAZ2 G7X 41 G7X HAZ3 HAZ3 H 0 0 N N N 33.735 7.590 48.248 -6.069 0.804 -4.355 HAZ3 G7X 42 G7X HAX HAX H 0 1 N N N 32.404 5.516 45.513 -5.693 1.674 -0.810 HAX G7X 43 G7X HAW HAW H 0 1 N N N 30.073 5.558 44.731 -3.905 0.785 0.626 HAW G7X 44 G7X HAU1 HAU1 H 0 0 N N N 25.382 7.437 45.495 -0.886 1.669 0.850 HAU1 G7X 45 G7X HAU2 HAU2 H 0 0 N N N 25.647 8.841 44.408 -2.450 1.322 0.074 HAU2 G7X 46 G7X HAJ HAJ H 0 1 N N N 29.162 9.200 45.152 -0.135 -1.941 1.300 HAJ G7X 47 G7X HBC1 HBC1 H 0 0 N N N 24.902 7.051 43.022 -3.300 0.545 2.334 HBC1 G7X 48 G7X HBC2 HBC2 H 0 0 N N N 26.669 7.214 42.742 -1.782 1.147 3.043 HBC2 G7X 49 G7X HBD1 HBD1 H 0 0 N N N 27.024 5.286 44.366 -2.283 3.409 2.072 HBD1 G7X 50 G7X HBD2 HBD2 H 0 0 N N N 25.241 5.067 44.406 -3.850 2.783 1.507 HBD2 G7X 51 G7X HBE1 HBE1 H 0 0 N N N 26.276 3.709 42.734 -2.951 2.875 4.313 HBE1 G7X 52 G7X HBE2 HBE2 H 0 0 N N N 25.301 4.817 42.034 -4.118 3.836 3.619 HBE2 G7X 53 G7X HAB HAB H 0 1 N N N 26.453 10.521 44.784 -0.375 0.539 3.063 HAB G7X 54 G7X HAA1 HAA1 H 0 0 N N N 26.472 11.129 47.185 -1.399 -2.316 3.407 HAA1 G7X 55 G7X HAA2 HAA2 H 0 0 N N N 26.354 9.351 46.953 -1.548 -1.008 4.605 HAA2 G7X 56 G7X HAA3 HAA3 H 0 0 N N N 27.917 10.093 47.438 -2.402 -0.890 3.047 HAA3 G7X 57 G7X HAC1 HAC1 H 0 0 N N N 27.738 12.518 45.505 1.857 -0.513 3.200 HAC1 G7X 58 G7X HAC2 HAC2 H 0 0 N N N 29.216 11.502 45.613 0.930 -0.816 4.689 HAC2 G7X 59 G7X HAC3 HAC3 H 0 0 N N N 28.410 11.750 44.027 1.101 -2.101 3.469 HAC3 G7X 60 G7X HAF HAF H 0 1 N N N 24.784 10.575 41.460 0.922 3.536 -0.455 HAF G7X 61 G7X HAP HAP H 0 1 N N N 26.516 10.498 37.509 5.020 3.470 -1.650 HAP G7X 62 G7X HAQ HAQ H 0 1 N N N 28.659 9.790 38.499 5.243 1.154 -0.899 HAQ G7X 63 G7X HBB1 HBB1 H 0 0 N N N 30.261 8.038 43.861 3.138 -2.497 1.743 HBB1 G7X 64 G7X HBB2 HBB2 H 0 0 N N N 31.133 8.342 42.320 1.371 -2.456 1.952 HBB2 G7X 65 G7X HBH HBH H 0 1 N N N 31.454 9.088 45.638 4.087 -3.140 -0.484 HBH G7X 66 G7X HBF HBF H 0 1 N N N 31.012 11.242 41.950 -0.060 -3.557 0.424 HBF G7X 67 G7X HBK HBK H 0 1 N N N 32.588 11.059 46.640 3.826 -4.685 -2.384 HBK G7X 68 G7X HBJ HBJ H 0 1 N N N 32.859 13.147 45.330 1.622 -5.662 -2.883 HBJ G7X 69 G7X HBI HBI H 0 1 N N N 32.134 13.194 42.960 -0.322 -5.096 -1.481 HBI G7X 70 # 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 G7X CAN CAO SING Y N 1 G7X CAN CAM DOUB Y N 2 G7X CAO CAY DOUB Y N 3 G7X CAY CAZ SING N N 4 G7X CAY CAX SING Y N 5 G7X CAX CAW DOUB Y N 6 G7X CAW CAM SING Y N 7 G7X CAM CAL SING N N 8 G7X CAL OAV DOUB N N 9 G7X CAL NAK SING N N 10 G7X NAK CAU SING N N 11 G7X NAK CAJ SING N N 12 G7X CAU CBC SING N N 13 G7X CBC CBD SING N N 14 G7X CBD NBE SING N N 15 G7X CAJ CAB SING N N 16 G7X CAJ CAI SING N N 17 G7X CAB CAA SING N N 18 G7X CAB CAC SING N N 19 G7X CAI NAH DOUB N N 20 G7X CAI NAT SING N N 21 G7X NAH CAG SING N N 22 G7X CAG CAF SING Y N 23 G7X CAG CAR DOUB Y N 24 G7X CAF CAE DOUB Y N 25 G7X CAE CLD SING N N 26 G7X CAE CAP SING Y N 27 G7X CAP CAQ DOUB Y N 28 G7X CAQ CAR SING Y N 29 G7X CAR CAS SING N N 30 G7X CAS OBA DOUB N N 31 G7X CAS NAT SING N N 32 G7X NAT CBB SING N N 33 G7X CBB CBG SING N N 34 G7X CBG CBH SING Y N 35 G7X CBG CBF DOUB Y N 36 G7X CBH CBK DOUB Y N 37 G7X CBK CBJ SING Y N 38 G7X CBJ CBI DOUB Y N 39 G7X CBI CBF SING Y N 40 G7X CAN HAN SING N N 41 G7X CAO HAO SING N N 42 G7X CAZ HAZ1 SING N N 43 G7X CAZ HAZ2 SING N N 44 G7X CAZ HAZ3 SING N N 45 G7X CAX HAX SING N N 46 G7X CAW HAW SING N N 47 G7X CAU HAU1 SING N N 48 G7X CAU HAU2 SING N N 49 G7X CAJ HAJ SING N N 50 G7X CBC HBC1 SING N N 51 G7X CBC HBC2 SING N N 52 G7X CBD HBD1 SING N N 53 G7X CBD HBD2 SING N N 54 G7X NBE HBE1 SING N N 55 G7X NBE HBE2 SING N N 56 G7X CAB HAB SING N N 57 G7X CAA HAA1 SING N N 58 G7X CAA HAA2 SING N N 59 G7X CAA HAA3 SING N N 60 G7X CAC HAC1 SING N N 61 G7X CAC HAC2 SING N N 62 G7X CAC HAC3 SING N N 63 G7X CAF HAF SING N N 64 G7X CAP HAP SING N N 65 G7X CAQ HAQ SING N N 66 G7X CBB HBB1 SING N N 67 G7X CBB HBB2 SING N N 68 G7X CBH HBH SING N N 69 G7X CBF HBF SING N N 70 G7X CBK HBK SING N N 71 G7X CBJ HBJ SING N N 72 G7X CBI HBI SING N N 73 # 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 G7X SMILES ACDLabs 12.01 "O=C(c1ccc(cc1)C)N(CCCN)C(C3=Nc2c(ccc(Cl)c2)C(=O)N3Cc4ccccc4)C(C)C" G7X InChI InChI 1.03 "InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1" G7X InChIKey InChI 1.03 QJZRFPJCWMNVAV-HHHXNRCGSA-N G7X SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3cc(Cl)ccc3C(=O)N2Cc4ccccc4" G7X SMILES CACTVS 3.385 "CC(C)[CH](N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3cc(Cl)ccc3C(=O)N2Cc4ccccc4" G7X SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccc(cc1)C(=O)N(CCCN)[C@@H](C2=Nc3cc(ccc3C(=O)N2Cc4ccccc4)Cl)C(C)C" G7X SMILES "OpenEye OEToolkits" 1.9.2 "Cc1ccc(cc1)C(=O)N(CCCN)C(C2=Nc3cc(ccc3C(=O)N2Cc4ccccc4)Cl)C(C)C" # 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 G7X "SYSTEMATIC NAME" ACDLabs 12.01 "N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxo-3,4-dihydroquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide" G7X "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-(3-azanylpropyl)-N-[(1R)-1-[7-chloranyl-4-oxidanylidene-3-(phenylmethyl)quinazolin-2-yl]-2-methyl-propyl]-4-methyl-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G7X "Create component" 2011-10-29 EBI G7X "Initial release" 2012-09-21 RCSB G7X "Modify descriptor" 2014-09-05 RCSB #