data_V5X
# 
_chem_comp.id                                    V5X 
_chem_comp.name                                  (2R)-N~8~-HYDROXY-2-{[(5-METHOXY-2-METHYL-1H-INDOL-3-YL)ACETYL]AMINO}-N~1~-[2-(2-PHENYL-1H-INDOL-3-YL)ETHYL]OCTANEDIAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H41 N5 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-07-12 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        623.741 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     V5X 
_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        ? 
_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 
V5X CBI  CBI  C 0 1 N N N 12.871 10.850 52.541 5.641   0.756  2.020  CBI  V5X 1  
V5X CBJ  CBJ  C 0 1 Y N N 13.340 11.168 51.098 5.620   -0.646 1.467  CBJ  V5X 2  
V5X NBQ  NBQ  N 0 1 Y N N 13.775 12.362 50.678 6.665   -1.254 0.826  NBQ  V5X 3  
V5X CBR  CBR  C 0 1 Y N N 14.102 12.268 49.390 6.305   -2.531 0.452  CBR  V5X 4  
V5X CBS  CBS  C 0 1 Y N N 14.602 13.209 48.478 6.972   -3.555 -0.211 CBS  V5X 5  
V5X CBT  CBT  C 0 1 Y N N 14.860 12.811 47.160 6.335   -4.753 -0.447 CBT  V5X 6  
V5X CBN  CBN  C 0 1 Y N N 14.624 11.486 46.757 5.022   -4.952 -0.028 CBN  V5X 7  
V5X OBO  OBO  O 0 1 N N N 14.882 11.060 45.483 4.407   -6.141 -0.269 OBO  V5X 8  
V5X CBP  CBP  C 0 1 N N N 14.024 11.676 44.511 5.168   -7.137 -0.956 CBP  V5X 9  
V5X CBM  CBM  C 0 1 Y N N 14.131 10.555 47.672 4.343   -3.948 0.633  CBM  V5X 10 
V5X CBL  CBL  C 0 1 Y N N 13.869 10.948 48.983 4.979   -2.730 0.877  CBL  V5X 11 
V5X CBK  CBK  C 0 1 Y N N 13.393 10.240 50.072 4.574   -1.485 1.535  CBK  V5X 12 
V5X CBH  CBH  C 0 1 N N N 13.008 8.749  50.117 3.236   -1.200 2.167  CBH  V5X 13 
V5X CBF  CBF  C 0 1 N N N 14.262 7.875  49.979 2.309   -0.609 1.136  CBF  V5X 14 
V5X OBG  OBG  O 0 1 N N N 14.639 7.458  48.882 2.698   -0.435 0.000  OBG  V5X 15 
V5X N    N    N 0 1 N N N 14.850 7.647  51.151 1.050   -0.272 1.476  N    V5X 16 
V5X CA   CA   C 0 1 N N R 16.076 6.857  51.496 0.149   0.303  0.474  CA   V5X 17 
V5X CB   CB   C 0 1 N N N 17.399 7.565  51.130 0.375   1.814  0.393  CB   V5X 18 
V5X CAV  CAV  C 0 1 N N N 18.602 6.621  51.337 1.787   2.092  -0.125 CAV  V5X 19 
V5X CAW  CAW  C 0 1 N N N 19.773 7.202  52.124 2.013   3.603  -0.207 CAW  V5X 20 
V5X CAX  CAX  C 0 1 N N N 21.091 6.462  51.840 3.425   3.881  -0.725 CAX  V5X 21 
V5X CAY  CAY  C 0 1 N N N 22.262 7.048  52.629 3.651   5.392  -0.806 CAY  V5X 22 
V5X CAZ  CAZ  C 0 1 N N N 23.631 6.846  51.941 5.042   5.665  -1.317 CAZ  V5X 23 
V5X OBE  OBE  O 0 1 N N N 24.167 5.734  51.826 5.781   4.742  -1.589 OBE  V5X 24 
V5X NBA  NBA  N 0 1 N N N 24.191 7.964  51.522 5.466   6.935  -1.471 NBA  V5X 25 
V5X OBB  OBB  O 0 1 N N N 25.409 7.974  50.905 6.773   7.192  -1.951 OBB  V5X 26 
V5X C    C    C 0 1 N N N 16.101 5.323  51.172 -1.280  0.029  0.867  C    V5X 27 
V5X O    O    O 0 1 N N N 16.629 4.814  50.181 -1.522  -0.586 1.883  O    V5X 28 
V5X NAR  NAR  N 0 1 N N N 15.571 4.585  52.118 -2.289  0.468  0.088  NAR  V5X 29 
V5X CAQ  CAQ  C 0 1 N N N 15.533 3.112  52.051 -3.678  0.201  0.469  CAQ  V5X 30 
V5X CAP  CAP  C 0 1 N N N 15.079 2.437  50.730 -4.618  0.802  -0.577 CAP  V5X 31 
V5X CAL  CAL  C 0 1 Y N N 15.158 0.933  51.048 -6.047  0.528  -0.185 CAL  V5X 32 
V5X CAM  CAM  C 0 1 Y N N 14.532 0.403  52.172 -6.900  1.378  0.645  CAM  V5X 33 
V5X CAN  CAN  C 0 1 Y N N 13.741 1.002  53.164 -6.711  2.603  1.290  CAN  V5X 34 
V5X CAO  CAO  C 0 1 Y N N 13.217 0.243  54.199 -7.733  3.155  2.009  CAO  V5X 35 
V5X CAK  CAK  C 0 1 Y N N 13.510 -1.114 54.204 -8.958  2.510  2.105  CAK  V5X 36 
V5X CAJ  CAJ  C 0 1 Y N N 14.297 -1.711 53.216 -9.166  1.301  1.477  CAJ  V5X 37 
V5X CAI  CAI  C 0 1 Y N N 14.816 -0.955 52.181 -8.141  0.719  0.739  CAI  V5X 38 
V5X NAH  NAH  N 0 1 Y N N 15.592 -1.249 51.122 -8.044  -0.449 0.015  NAH  V5X 39 
V5X CAG  CAG  C 0 1 Y N N 15.854 -0.124 50.425 -6.789  -0.551 -0.538 CAG  V5X 40 
V5X CAF  CAF  C 0 1 Y N N 16.546 0.000  49.203 -6.319  -1.668 -1.386 CAF  V5X 41 
V5X CAE  CAE  C 0 1 Y N N 16.615 -1.109 48.358 -6.588  -2.987 -1.019 CAE  V5X 42 
V5X CAD  CAD  C 0 1 Y N N 17.218 -1.033 47.105 -6.147  -4.025 -1.814 CAD  V5X 43 
V5X CAA  CAA  C 0 1 Y N N 17.748 0.173  46.657 -5.439  -3.760 -2.973 CAA  V5X 44 
V5X CAB  CAB  C 0 1 Y N N 17.661 1.298  47.477 -5.169  -2.454 -3.342 CAB  V5X 45 
V5X CAC  CAC  C 0 1 Y N N 17.048 1.213  48.732 -5.609  -1.407 -2.559 CAC  V5X 46 
V5X HBI1 1HBI H 0 0 N N N 13.746 10.775 53.203 5.304   1.454  1.253  HBI1 V5X 47 
V5X HBI2 2HBI H 0 0 N N N 12.210 11.654 52.897 4.979   0.816  2.883  HBI2 V5X 48 
V5X HBI3 3HBI H 0 0 N N N 12.324 9.896  52.547 6.657   1.011  2.322  HBI3 V5X 49 
V5X HBQ  HBQ  H 0 1 N N N 13.843 13.188 51.238 7.529   -0.846 0.659  HBQ  V5X 50 
V5X HBS  HBS  H 0 1 N N N 14.786 14.227 48.788 7.991   -3.411 -0.541 HBS  V5X 51 
V5X HBT  HBT  H 0 1 N N N 15.243 13.528 46.449 6.858   -5.545 -0.962 HBT  V5X 52 
V5X HBM  HBM  H 0 1 N N N 13.953 9.535  47.366 3.325   -4.104 0.958  HBM  V5X 53 
V5X HBP1 1HBP H 0 0 N N N 13.027 11.834 44.949 4.561   -8.034 -1.084 HBP1 V5X 54 
V5X HBP2 2HBP H 0 0 N N N 14.449 12.645 44.209 5.465   -6.757 -1.934 HBP2 V5X 55 
V5X HBP3 3HBP H 0 0 N N N 13.939 11.022 43.631 6.057   -7.380 -0.375 HBP3 V5X 56 
V5X HBH1 1HBH H 0 0 N N N 12.517 8.530  51.077 2.809   -2.128 2.549  HBH1 V5X 57 
V5X HBH2 2HBH H 0 0 N N N 12.323 8.529  49.285 3.365   -0.494 2.987  HBH2 V5X 58 
V5X H    H    H 0 1 N N N 14.397 8.075  51.933 0.739   -0.410 2.385  H    V5X 59 
V5X HA   HA   H 0 1 N N N 15.987 6.845  52.592 0.352   -0.147 -0.498 HA   V5X 60 
V5X HBC1 1HBC H 0 0 N N N 17.361 7.872  50.074 -0.355  2.255  -0.287 HBC1 V5X 61 
V5X HBC2 2HBC H 0 0 N N N 17.522 8.442  51.782 0.259   2.253  1.384  HBC2 V5X 62 
V5X HAV1 1HAV H 0 0 N N N 18.239 5.741  51.888 2.517   1.652  0.554  HAV1 V5X 63 
V5X HAV2 2HAV H 0 0 N N N 18.992 6.402  50.332 1.903   1.653  -1.117 HAV2 V5X 64 
V5X HAW1 1HAW H 0 0 N N N 19.896 8.257  51.840 1.283   4.043  -0.887 HAW1 V5X 65 
V5X HAW2 2HAW H 0 0 N N N 19.548 7.093  53.195 1.897   4.042  0.784  HAW2 V5X 66 
V5X HAX1 1HAX H 0 0 N N N 20.969 5.407  52.125 4.155   3.440  -0.045 HAX1 V5X 67 
V5X HAX2 2HAX H 0 0 N N N 21.316 6.568  50.769 3.541   3.442  -1.716 HAX2 V5X 68 
V5X HAY1 1HAY H 0 0 N N N 22.092 8.129  52.743 2.922   5.832  -1.486 HAY1 V5X 69 
V5X HAY2 2HAY H 0 0 N N N 22.301 6.521  53.594 3.535   5.830  0.185  HAY2 V5X 70 
V5X HBA  HBA  H 0 1 N N N 23.710 8.830  51.660 4.876   7.673  -1.254 HBA  V5X 71 
V5X HBB  HBB  H 0 1 N N N 25.287 7.976  49.963 6.986   8.132  -2.028 HBB  V5X 72 
V5X HAR  HAR  H 0 1 N N N 15.177 5.039  52.917 -2.095  0.960  -0.725 HAR  V5X 73 
V5X HAQ1 1HAQ H 0 0 N N N 16.559 2.764  52.243 -3.839  -0.875 0.527  HAQ1 V5X 74 
V5X HAQ2 2HAQ H 0 0 N N N 14.763 2.826  52.782 -3.880  0.652  1.441  HAQ2 V5X 75 
V5X HAP1 1HAP H 0 0 N N N 14.057 2.738  50.454 -4.457  1.878  -0.635 HAP1 V5X 76 
V5X HAP2 2HAP H 0 0 N N N 15.702 2.723  49.870 -4.416  0.352  -1.549 HAP2 V5X 77 
V5X HAN  HAN  H 0 1 N N N 13.539 2.062  53.121 -5.760  3.111  1.220  HAN  V5X 78 
V5X HAO  HAO  H 0 1 N N N 12.606 0.689  54.970 -7.586  4.102  2.508  HAO  V5X 79 
V5X HAK  HAK  H 0 1 N N N 13.116 -1.729 54.999 -9.755  2.960  2.677  HAK  V5X 80 
V5X HAJ  HAJ  H 0 1 N N N 14.501 -2.771 53.261 -10.123 0.807  1.558  HAJ  V5X 81 
V5X HAH  HAH  H 0 1 N N N 15.924 -2.163 50.887 -8.755  -1.100 -0.092 HAH  V5X 82 
V5X HAE  HAE  H 0 1 N N N 16.191 -2.047 48.683 -7.140  -3.196 -0.115 HAE  V5X 83 
V5X HAC  HAC  H 0 1 N N N 16.962 2.099  49.344 -5.401  -0.388 -2.850 HAC  V5X 84 
V5X HAD  HAD  H 0 1 N N N 17.274 -1.912 46.480 -6.354  -5.047 -1.532 HAD  V5X 85 
V5X HAA  HAA  H 0 1 N N N 18.220 0.237  45.688 -5.096  -4.576 -3.592 HAA  V5X 86 
V5X HAB  HAB  H 0 1 N N N 18.069 2.240  47.141 -4.616  -2.254 -4.248 HAB  V5X 87 
# 
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 
V5X CBI CBJ  SING N N 1  
V5X CBI HBI1 SING N N 2  
V5X CBI HBI2 SING N N 3  
V5X CBI HBI3 SING N N 4  
V5X CBJ NBQ  SING Y N 5  
V5X CBJ CBK  DOUB Y N 6  
V5X NBQ CBR  SING Y N 7  
V5X NBQ HBQ  SING N N 8  
V5X CBR CBS  SING Y N 9  
V5X CBR CBL  DOUB Y N 10 
V5X CBS CBT  DOUB Y N 11 
V5X CBS HBS  SING N N 12 
V5X CBT CBN  SING Y N 13 
V5X CBT HBT  SING N N 14 
V5X CBN OBO  SING N N 15 
V5X CBN CBM  DOUB Y N 16 
V5X OBO CBP  SING N N 17 
V5X CBP HBP1 SING N N 18 
V5X CBP HBP2 SING N N 19 
V5X CBP HBP3 SING N N 20 
V5X CBM CBL  SING Y N 21 
V5X CBM HBM  SING N N 22 
V5X CBL CBK  SING Y N 23 
V5X CBK CBH  SING N N 24 
V5X CBH CBF  SING N N 25 
V5X CBH HBH1 SING N N 26 
V5X CBH HBH2 SING N N 27 
V5X CBF OBG  DOUB N N 28 
V5X CBF N    SING N N 29 
V5X N   CA   SING N N 30 
V5X N   H    SING N N 31 
V5X CA  CB   SING N N 32 
V5X CA  C    SING N N 33 
V5X CA  HA   SING N N 34 
V5X CB  CAV  SING N N 35 
V5X CB  HBC1 SING N N 36 
V5X CB  HBC2 SING N N 37 
V5X CAV CAW  SING N N 38 
V5X CAV HAV1 SING N N 39 
V5X CAV HAV2 SING N N 40 
V5X CAW CAX  SING N N 41 
V5X CAW HAW1 SING N N 42 
V5X CAW HAW2 SING N N 43 
V5X CAX CAY  SING N N 44 
V5X CAX HAX1 SING N N 45 
V5X CAX HAX2 SING N N 46 
V5X CAY CAZ  SING N N 47 
V5X CAY HAY1 SING N N 48 
V5X CAY HAY2 SING N N 49 
V5X CAZ OBE  DOUB N N 50 
V5X CAZ NBA  SING N N 51 
V5X NBA OBB  SING N N 52 
V5X NBA HBA  SING N N 53 
V5X OBB HBB  SING N N 54 
V5X C   O    DOUB N N 55 
V5X C   NAR  SING N N 56 
V5X NAR CAQ  SING N N 57 
V5X NAR HAR  SING N N 58 
V5X CAQ CAP  SING N N 59 
V5X CAQ HAQ1 SING N N 60 
V5X CAQ HAQ2 SING N N 61 
V5X CAP CAL  SING N N 62 
V5X CAP HAP1 SING N N 63 
V5X CAP HAP2 SING N N 64 
V5X CAL CAM  SING Y N 65 
V5X CAL CAG  DOUB Y N 66 
V5X CAM CAN  SING Y N 67 
V5X CAM CAI  DOUB Y N 68 
V5X CAN CAO  DOUB Y N 69 
V5X CAN HAN  SING N N 70 
V5X CAO CAK  SING Y N 71 
V5X CAO HAO  SING N N 72 
V5X CAK CAJ  DOUB Y N 73 
V5X CAK HAK  SING N N 74 
V5X CAJ CAI  SING Y N 75 
V5X CAJ HAJ  SING N N 76 
V5X CAI NAH  SING Y N 77 
V5X NAH CAG  SING Y N 78 
V5X NAH HAH  SING N N 79 
V5X CAG CAF  SING N N 80 
V5X CAF CAE  SING Y N 81 
V5X CAF CAC  DOUB Y N 82 
V5X CAE CAD  DOUB Y N 83 
V5X CAE HAE  SING N N 84 
V5X CAD CAA  SING Y N 85 
V5X CAD HAD  SING N N 86 
V5X CAA CAB  DOUB Y N 87 
V5X CAA HAA  SING N N 88 
V5X CAB CAC  SING Y N 89 
V5X CAB HAB  SING N N 90 
V5X CAC HAC  SING N N 91 
# 
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 
V5X SMILES           ACDLabs              10.04 O=C(NCCc3c1ccccc1nc3c2ccccc2)C(NC(=O)Cc5c4cc(OC)ccc4nc5C)CCCCCC(=O)NO 
V5X InChI            InChI                1.02b 
;InChI=1/C36H41N5O5/c1-23-28(29-21-25(46-2)17-18-31(29)38-23)22-34(43)39-32(15-7-4-8-16-33(42)41-45)36(44)37-20-19-27-26-13-9-10-14-30(26)40-35(27)24-11-5-3-6-12-24/h3,5-6,9-14,17-18,21,32,38,40,45H,4,7-8,15-16,19-20,22H2,1-2H3,(H,37,44)(H,39,43)(H,41,42)/t32-/m1/s1/f/h37,39,41H
;
V5X InChIKey         InChI                1.02b VBWCMILVHANAGG-UFWLOIKXDR 
V5X SMILES_CANONICAL CACTVS               3.341 COc1ccc2[nH]c(C)c(CC(=O)N[C@H](CCCCCC(=O)NO)C(=O)NCCc3c([nH]c4ccccc34)c5ccccc5)c2c1 
V5X SMILES           CACTVS               3.341 COc1ccc2[nH]c(C)c(CC(=O)N[CH](CCCCCC(=O)NO)C(=O)NCCc3c([nH]c4ccccc34)c5ccccc5)c2c1 
V5X SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(c2cc(ccc2[nH]1)OC)CC(=O)N[C@H](CCCCCC(=O)NO)C(=O)NCCc3c4ccccc4[nH]c3c5ccccc5 
V5X SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(c2cc(ccc2[nH]1)OC)CC(=O)NC(CCCCCC(=O)NO)C(=O)NCCc3c4ccccc4[nH]c3c5ccccc5 
# 
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 
V5X "SYSTEMATIC NAME" ACDLabs              10.04 (2R)-N~8~-hydroxy-2-{[(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino}-N~1~-[2-(2-phenyl-1H-indol-3-yl)ethyl]octanediamide 
V5X "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-N'-hydroxy-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanoylamino]-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]octanediamide"  
# 
