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                    2008-12-05 
_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 N N 15 
VG8 CBB CAY  DOUB N N 16 
VG8 CAZ CAO  DOUB N N 17 
VG8 CAO CAJ  SING N N 18 
VG8 CAY CAX  SING N N 19 
VG8 CAY CAN  SING N 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 N N 26 
VG8 CAJ NAE  SING N N 27 
VG8 NAE C4   SING N N 28 
VG8 C4  N3   SING N N 29 
VG8 C4  C5   DOUB N N 30 
VG8 N3  C2   DOUB N N 31 
VG8 C5  CL5  SING N N 32 
VG8 C5  C6   SING N N 33 
VG8 C6  N1   DOUB Y N 34 
VG8 N1  C2   SING Y N 35 
VG8 C2  NAH  SING Y N 36 
VG8 NAH CAL  SING N N 37 
VG8 CAL CAP  SING Y N 38 
VG8 CAL CAQ  DOUB N N 39 
VG8 CAP CAV  DOUB N N 40 
VG8 CAV CBA  SING Y N 41 
VG8 CBA CAW  DOUB N N 42 
VG8 CAW CAQ  SING N 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 Y 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 Y N 56 
VG8 CBF HBF1 SING Y N 57 
VG8 CBF HBF2 SING Y N 58 
VG8 CBG HBG1 SING N N 59 
VG8 CBG HBG2 SING Y N 60 
VG8 CBD HBD1 SING Y N 61 
VG8 CBD HBD2 SING N N 62 
VG8 CBE HBE1 SING Y 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 Y N 67 
VG8 CAX HAX2 SING Y N 68 
VG8 CAT HAT1 SING Y N 69 
VG8 CAT HAT2 SING N N 70 
VG8 CAT HAT3 SING Y N 71 
VG8 NAE HAE  SING N N 72 
VG8 C6  H6   SING Y N 73 
VG8 NAH HAH  SING N N 74 
VG8 CAP HAP  SING Y 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 InChI            InChI                1.02b 
InChI=1/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)/f/h33-34H 
VG8 InChIKey         InChI                1.02b CXZCUCWQLXRDJA-UBXIPSODCS 
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 
# 
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       
# 
