data_VG8 # _chem_comp.id VG8 _chem_comp.name "4-(1,4'-bipiperidin-1'-yl)-7-({5-chloro-2-[(2-methoxyphenyl)amino]pyrimidin-4-yl}amino)-2-methyl-2,3-dihydro-1H-isoindol-1-one" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C30 H36 Cl N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-08-29 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 562.106 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VG8 _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 2JKQ _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 VG8 CBJ CBJ C 0 1 N N N 15.225 -3.554 26.741 15.225 -3.554 26.741 CBJ VG8 1 VG8 CBL CBL C 0 1 N N N 16.035 -4.854 27.144 16.035 -4.854 27.144 CBL VG8 2 VG8 CBN CBN C 0 1 N N N 16.964 -4.587 28.348 16.964 -4.587 28.348 CBN VG8 3 VG8 CBM CBM C 0 1 N N N 17.969 -3.447 28.044 17.969 -3.447 28.044 CBM VG8 4 VG8 CBK CBK C 0 1 N N N 17.306 -2.369 27.123 17.306 -2.369 27.123 CBK VG8 5 VG8 NBI NBI N 0 1 N N N 15.850 -2.373 27.410 15.850 -2.373 27.410 NBI VG8 6 VG8 CBH CBH C 0 1 N N N 15.262 -1.041 27.054 15.262 -1.041 27.054 CBH VG8 7 VG8 CBF CBF C 0 1 N N N 14.580 -1.005 25.659 14.580 -1.005 25.659 CBF VG8 8 VG8 CBD CBD C 0 1 N N N 13.979 0.389 25.411 13.979 0.389 25.411 CBD VG8 9 VG8 CBG CBG C 0 1 N N N 14.300 -0.535 28.171 14.300 -0.535 28.171 CBG VG8 10 VG8 CBE CBE C 0 1 N N N 12.877 -0.228 27.659 12.877 -0.228 27.659 CBE VG8 11 VG8 NBC NBC N 0 1 N N N 12.903 0.619 26.417 12.903 0.619 26.417 NBC VG8 12 VG8 CBB CBB C 0 1 Y N N 11.885 1.597 26.248 11.885 1.597 26.248 CBB VG8 13 VG8 CAZ CAZ C 0 1 Y N N 11.094 1.912 27.350 11.094 1.912 27.350 CAZ VG8 14 VG8 CAO CAO C 0 1 Y N N 10.073 2.844 27.259 10.073 2.844 27.259 CAO VG8 15 VG8 CAY CAY C 0 1 Y N N 11.620 2.247 25.040 11.620 2.247 25.040 CAY VG8 16 VG8 CAX CAX C 0 1 N N N 12.309 2.115 23.676 12.309 2.115 23.676 CAX VG8 17 VG8 NAU NAU N 0 1 N N N 11.545 3.071 22.875 11.545 3.071 22.875 NAU VG8 18 VG8 CAT CAT C 0 1 N N N 11.775 3.348 21.451 11.775 3.348 21.451 CAT VG8 19 VG8 CAM CAM C 0 1 N N N 10.605 3.652 23.613 10.605 3.652 23.613 CAM VG8 20 VG8 OAI OAI O 0 1 N N N 9.836 4.500 23.160 9.836 4.500 23.160 OAI VG8 21 VG8 CAN CAN C 0 1 Y N N 10.600 3.193 24.935 10.600 3.193 24.935 CAN VG8 22 VG8 CAJ CAJ C 0 1 Y N N 9.810 3.489 26.056 9.810 3.489 26.056 CAJ VG8 23 VG8 NAE NAE N 0 1 N N N 8.804 4.387 26.022 8.804 4.387 26.022 NAE VG8 24 VG8 C4 C4 C 0 1 Y N N 7.511 3.995 26.063 7.511 3.995 26.063 C4 VG8 25 VG8 N3 N3 N 0 1 Y N N 7.160 2.846 26.675 7.160 2.846 26.675 N3 VG8 26 VG8 C5 C5 C 0 1 Y N N 6.495 4.750 25.479 6.495 4.750 25.479 C5 VG8 27 VG8 CL5 CL5 CL 0 0 N N N 6.822 6.257 24.674 6.822 6.257 24.674 CL5 VG8 28 VG8 C6 C6 C 0 1 Y N N 5.186 4.272 25.557 5.186 4.272 25.557 C6 VG8 29 VG8 N1 N1 N 0 1 Y N N 4.909 3.128 26.167 4.909 3.128 26.167 N1 VG8 30 VG8 C2 C2 C 0 1 Y N N 5.886 2.414 26.730 5.886 2.414 26.730 C2 VG8 31 VG8 NAH NAH N 0 1 N N N 5.576 1.266 27.324 5.576 1.266 27.324 NAH VG8 32 VG8 CAL CAL C 0 1 Y N N 6.432 0.542 28.055 6.432 0.542 28.055 CAL VG8 33 VG8 CAP CAP C 0 1 Y N N 7.716 0.249 27.604 7.716 0.249 27.604 CAP VG8 34 VG8 CAV CAV C 0 1 Y N N 8.586 -0.507 28.386 8.586 -0.507 28.386 CAV VG8 35 VG8 CBA CBA C 0 1 Y N N 8.177 -0.996 29.620 8.177 -0.996 29.620 CBA VG8 36 VG8 CAW CAW C 0 1 Y N N 6.892 -0.712 30.069 6.892 -0.712 30.069 CAW VG8 37 VG8 CAQ CAQ C 0 1 Y N N 6.020 0.050 29.289 6.020 0.050 29.289 CAQ VG8 38 VG8 OAR OAR O 0 1 N N N 4.763 0.321 29.718 4.763 0.321 29.718 OAR VG8 39 VG8 CAS CAS C 0 1 N N N 4.378 -0.687 30.687 4.378 -0.687 30.687 CAS VG8 40 VG8 HBJ1 HBJ1 H 0 0 N N N 15.255 -3.421 25.649 15.255 -3.421 25.649 HBJ1 VG8 41 VG8 HBJ2 HBJ2 H 0 0 N N N 14.177 -3.653 27.059 14.177 -3.653 27.059 HBJ2 VG8 42 VG8 HBL1 HBL1 H 0 0 N N N 15.322 -5.647 27.414 15.322 -5.647 27.414 HBL1 VG8 43 VG8 HBL2 HBL2 H 0 0 N N N 16.655 -5.157 26.287 16.655 -5.157 26.287 HBL2 VG8 44 VG8 HBN1 HBN1 H 0 0 N N N 16.350 -4.298 29.213 16.350 -4.298 29.213 HBN1 VG8 45 VG8 HBN2 HBN2 H 0 0 N N N 17.533 -5.505 28.558 17.533 -5.505 28.558 HBN2 VG8 46 VG8 HBM1 HBM1 H 0 0 N N N 18.277 -2.975 28.989 18.277 -2.975 28.989 HBM1 VG8 47 VG8 HBM2 HBM2 H 0 0 N N N 18.844 -3.869 27.528 18.844 -3.869 27.528 HBM2 VG8 48 VG8 HBK1 HBK1 H 0 0 N N N 17.731 -1.377 27.334 17.731 -1.377 27.334 HBK1 VG8 49 VG8 HBK2 HBK2 H 0 0 N N N 17.492 -2.598 26.063 17.492 -2.598 26.063 HBK2 VG8 50 VG8 HBH HBH H 0 1 N N N 16.113 -0.348 26.982 16.113 -0.348 26.982 HBH VG8 51 VG8 HBF1 HBF1 H 0 0 N N N 15.327 -1.224 24.882 15.327 -1.224 24.882 HBF1 VG8 52 VG8 HBF2 HBF2 H 0 0 N N N 13.779 -1.758 25.626 13.779 -1.758 25.626 HBF2 VG8 53 VG8 HBG1 HBG1 H 0 0 N N N 14.227 -1.317 28.942 14.227 -1.317 28.942 HBG1 VG8 54 VG8 HBG2 HBG2 H 0 0 N N N 14.717 0.405 28.562 14.717 0.405 28.562 HBG2 VG8 55 VG8 HBD1 HBD1 H 0 0 N N N 14.760 1.157 25.516 14.759 1.157 25.516 HBD1 VG8 56 VG8 HBD2 HBD2 H 0 0 N N N 13.565 0.448 24.393 13.565 0.448 24.393 HBD2 VG8 57 VG8 HBE1 HBE1 H 0 0 N N N 12.372 -1.178 27.428 12.372 -1.178 27.428 HBE1 VG8 58 VG8 HBE2 HBE2 H 0 0 N N N 12.342 0.328 28.443 12.342 0.328 28.443 HBE2 VG8 59 VG8 HAZ HAZ H 0 1 N N N 11.280 1.420 28.293 11.280 1.420 28.294 HAZ VG8 60 VG8 HAO HAO H 0 1 N N N 9.476 3.071 28.130 9.476 3.071 28.130 HAO VG8 61 VG8 HAX1 HAX1 H 0 0 N N N 13.378 2.370 23.722 13.378 2.370 23.722 HAX1 VG8 62 VG8 HAX2 HAX2 H 0 0 N N N 12.309 1.092 23.272 12.309 1.092 23.272 HAX2 VG8 63 VG8 HAT1 HAT1 H 0 0 N N N 11.832 4.435 21.293 11.833 4.435 21.293 HAT1 VG8 64 VG8 HAT2 HAT2 H 0 0 N N N 12.720 2.881 21.135 12.719 2.881 21.135 HAT2 VG8 65 VG8 HAT3 HAT3 H 0 0 N N N 10.945 2.935 20.859 10.945 2.935 20.859 HAT3 VG8 66 VG8 HAE HAE H 0 1 N N N 9.019 5.362 25.965 9.019 5.362 25.965 HAE VG8 67 VG8 H6 H6 H 0 1 N N N 4.385 4.844 25.113 4.385 4.844 25.113 H6 VG8 68 VG8 HAH HAH H 0 1 N N N 4.643 0.921 27.218 4.643 0.921 27.218 HAH VG8 69 VG8 HAP HAP H 0 1 N N N 8.040 0.611 26.640 8.040 0.611 26.639 HAP VG8 70 VG8 HAV HAV H 0 1 N N N 9.585 -0.714 28.031 9.585 -0.714 28.031 HAV VG8 71 VG8 HBA HBA H 0 1 N N N 8.848 -1.589 30.223 8.848 -1.589 30.223 HBA VG8 72 VG8 HAW HAW H 0 1 N N N 6.566 -1.084 31.029 6.566 -1.084 31.029 HAW VG8 73 VG8 HAS1 HAS1 H 0 0 N N N 4.281 -1.661 30.185 4.280 -1.661 30.185 HAS1 VG8 74 VG8 HAS2 HAS2 H 0 0 N N N 5.147 -0.754 31.471 5.147 -0.754 31.471 HAS2 VG8 75 VG8 HAS3 HAS3 H 0 0 N N N 3.415 -0.410 31.140 3.415 -0.410 31.140 HAS3 VG8 76 # 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 VG8 CBJ CBL SING N N 1 VG8 CBJ NBI SING N N 2 VG8 CBL CBN SING N N 3 VG8 CBN CBM SING N N 4 VG8 CBM CBK SING N N 5 VG8 CBK NBI SING N N 6 VG8 NBI CBH SING N N 7 VG8 CBH CBF SING N N 8 VG8 CBH CBG SING N N 9 VG8 CBF CBD SING N N 10 VG8 CBD NBC SING N N 11 VG8 CBG CBE SING N N 12 VG8 CBE NBC SING N N 13 VG8 NBC CBB SING N N 14 VG8 CBB CAZ SING Y N 15 VG8 CBB CAY DOUB Y N 16 VG8 CAZ CAO DOUB Y N 17 VG8 CAO CAJ SING Y N 18 VG8 CAY CAX SING N N 19 VG8 CAY CAN SING Y N 20 VG8 CAX NAU SING N N 21 VG8 NAU CAT SING N N 22 VG8 NAU CAM SING N N 23 VG8 CAM OAI DOUB N N 24 VG8 CAM CAN SING N N 25 VG8 CAN CAJ DOUB Y N 26 VG8 CAJ NAE SING N N 27 VG8 NAE C4 SING N N 28 VG8 C4 N3 SING Y N 29 VG8 C4 C5 DOUB Y N 30 VG8 N3 C2 DOUB Y N 31 VG8 C5 CL5 SING N N 32 VG8 C5 C6 SING Y N 33 VG8 C6 N1 DOUB Y N 34 VG8 N1 C2 SING Y N 35 VG8 C2 NAH SING N N 36 VG8 NAH CAL SING N N 37 VG8 CAL CAP SING Y N 38 VG8 CAL CAQ DOUB Y N 39 VG8 CAP CAV DOUB Y N 40 VG8 CAV CBA SING Y N 41 VG8 CBA CAW DOUB Y N 42 VG8 CAW CAQ SING Y N 43 VG8 CAQ OAR SING N N 44 VG8 OAR CAS SING N N 45 VG8 CBJ HBJ1 SING N N 46 VG8 CBJ HBJ2 SING N N 47 VG8 CBL HBL1 SING N N 48 VG8 CBL HBL2 SING N N 49 VG8 CBN HBN1 SING N N 50 VG8 CBN HBN2 SING N N 51 VG8 CBM HBM1 SING N N 52 VG8 CBM HBM2 SING N N 53 VG8 CBK HBK1 SING N N 54 VG8 CBK HBK2 SING N N 55 VG8 CBH HBH SING N N 56 VG8 CBF HBF1 SING N N 57 VG8 CBF HBF2 SING N N 58 VG8 CBG HBG1 SING N N 59 VG8 CBG HBG2 SING N N 60 VG8 CBD HBD1 SING N N 61 VG8 CBD HBD2 SING N N 62 VG8 CBE HBE1 SING N N 63 VG8 CBE HBE2 SING N N 64 VG8 CAZ HAZ SING N N 65 VG8 CAO HAO SING N N 66 VG8 CAX HAX1 SING N N 67 VG8 CAX HAX2 SING N N 68 VG8 CAT HAT1 SING N N 69 VG8 CAT HAT2 SING N N 70 VG8 CAT HAT3 SING N N 71 VG8 NAE HAE SING N N 72 VG8 C6 H6 SING N N 73 VG8 NAH HAH SING N N 74 VG8 CAP HAP SING N N 75 VG8 CAV HAV SING N N 76 VG8 CBA HBA SING N N 77 VG8 CAW HAW SING N N 78 VG8 CAS HAS1 SING N N 79 VG8 CAS HAS2 SING N N 80 VG8 CAS HAS3 SING N N 81 # 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 VG8 SMILES ACDLabs 10.04 "Clc1cnc(nc1Nc2ccc(c3c2C(=O)N(C)C3)N5CCC(N4CCCCC4)CC5)Nc6ccccc6OC" VG8 SMILES_CANONICAL CACTVS 3.341 "COc1ccccc1Nc2ncc(Cl)c(Nc3ccc(N4CCC(CC4)N5CCCCC5)c6CN(C)C(=O)c36)n2" VG8 SMILES CACTVS 3.341 "COc1ccccc1Nc2ncc(Cl)c(Nc3ccc(N4CCC(CC4)N5CCCCC5)c6CN(C)C(=O)c36)n2" VG8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN1Cc2c(ccc(c2C1=O)Nc3c(cnc(n3)Nc4ccccc4OC)Cl)N5CCC(CC5)N6CCCCC6" VG8 SMILES "OpenEye OEToolkits" 1.5.0 "CN1Cc2c(ccc(c2C1=O)Nc3c(cnc(n3)Nc4ccccc4OC)Cl)N5CCC(CC5)N6CCCCC6" VG8 InChI InChI 1.03 "InChI=1S/C30H36ClN7O2/c1-36-19-21-25(38-16-12-20(13-17-38)37-14-6-3-7-15-37)11-10-24(27(21)29(36)39)33-28-22(31)18-32-30(35-28)34-23-8-4-5-9-26(23)40-2/h4-5,8-11,18,20H,3,6-7,12-17,19H2,1-2H3,(H2,32,33,34,35)" VG8 InChIKey InChI 1.03 CXZCUCWQLXRDJA-UHFFFAOYSA-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 VG8 "SYSTEMATIC NAME" ACDLabs 10.04 "4-(1,4'-bipiperidin-1'-yl)-7-({5-chloro-2-[(2-methoxyphenyl)amino]pyrimidin-4-yl}amino)-2-methyl-2,3-dihydro-1H-isoindol-1-one" VG8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "7-[[5-chloro-2-[(2-methoxyphenyl)amino]pyrimidin-4-yl]amino]-2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)-3H-isoindol-1-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site VG8 "Create component" 2008-08-29 EBI VG8 "Modify aromatic_flag" 2011-06-04 RCSB VG8 "Modify descriptor" 2011-06-04 RCSB #