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 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 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 Y 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 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" V5X InChI InChI 1.03 ;InChI=1S/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 ; V5X InChIKey InChI 1.03 VBWCMILVHANAGG-JGCGQSQUSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site V5X "Create component" 2007-07-12 RCSB V5X "Modify aromatic_flag" 2011-06-04 RCSB V5X "Modify descriptor" 2011-06-04 RCSB #