data_BD6 # _chem_comp.id BD6 _chem_comp.name "N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylalanyl-N-hydroxy-L-tryptophanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H37 N7 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-06-22 _chem_comp.pdbx_modified_date 2011-06-04 _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 651.712 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BD6 _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 3HXC _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 BD6 CD2 CD2 C 0 1 Y N N 6.630 25.402 19.628 -2.591 2.937 -1.388 CD2 BD6 1 BD6 CE3 CE3 C 0 1 Y N N 5.298 25.761 19.451 -2.552 1.922 -2.345 CE3 BD6 2 BD6 CZ3 CZ3 C 0 1 Y N N 4.952 26.792 18.593 -1.565 1.918 -3.290 CZ3 BD6 3 BD6 CH2 CH2 C 0 1 Y N N 5.948 27.461 17.900 -0.600 2.915 -3.305 CH2 BD6 4 BD6 CZ2 CZ2 C 0 1 Y N N 7.281 27.098 18.073 -0.619 3.926 -2.369 CZ2 BD6 5 BD6 CE2 CE2 C 0 1 Y N N 7.626 26.070 18.938 -1.615 3.950 -1.399 CE2 BD6 6 BD6 NE1 NE1 N 0 1 Y N N 8.789 25.531 19.286 -1.901 4.801 -0.355 NE1 BD6 7 BD6 CD1 CD1 C 0 1 Y N N 8.566 24.553 20.169 -3.015 4.365 0.309 CD1 BD6 8 BD6 CG CG C 0 1 Y N N 7.260 24.452 20.408 -3.482 3.246 -0.267 CG BD6 9 BD6 CB CB C 0 1 N N N 6.563 23.459 21.348 -4.693 2.457 0.159 CB BD6 10 BD6 CA CA C 0 1 N N S 6.256 24.040 22.740 -4.274 1.382 1.164 CA BD6 11 BD6 C C C 0 1 N N N 5.220 25.180 22.653 -5.502 0.705 1.717 C BD6 12 BD6 O O O 0 1 N N N 4.030 24.976 22.393 -5.656 -0.488 1.566 O BD6 13 BD6 NBC NBC N 0 1 N N N 5.729 26.386 22.876 -6.428 1.426 2.379 NBC BD6 14 BD6 OAF OAF O 0 1 N N N 4.952 27.506 22.840 -7.582 0.790 2.898 OAF BD6 15 BD6 N N N 0 1 N N N 5.727 22.967 23.619 -3.429 0.390 0.494 N BD6 16 BD6 CBK CBK C 0 1 N N N 5.626 23.066 24.953 -2.616 -0.402 1.219 CBK BD6 17 BD6 OAD OAD O 0 1 N N N 5.971 24.053 25.603 -2.529 -0.246 2.419 OAD BD6 18 BD6 CBU CBU C 0 1 N N S 5.040 21.825 25.654 -1.814 -1.482 0.540 CBU BD6 19 BD6 CAZ CAZ C 0 1 N N N 4.231 22.271 26.889 -2.760 -2.439 -0.188 CAZ BD6 20 BD6 CBN CBN C 0 1 Y N N 3.648 21.110 27.698 -1.955 -3.416 -1.006 CBN BD6 21 BD6 CAQ CAQ C 0 1 Y N N 4.382 20.557 28.743 -1.578 -4.628 -0.459 CAQ BD6 22 BD6 CAK CAK C 0 1 Y N N 3.858 19.506 29.488 -0.839 -5.525 -1.208 CAK BD6 23 BD6 CAH CAH C 0 1 Y N N 2.594 19.002 29.184 -0.479 -5.209 -2.505 CAH BD6 24 BD6 CAL CAL C 0 1 Y N N 1.858 19.554 28.135 -0.857 -3.997 -3.052 CAL BD6 25 BD6 CAR CAR C 0 1 Y N N 2.387 20.611 27.397 -1.599 -3.103 -2.304 CAR BD6 26 BD6 NBV NBV N 0 1 N N N 6.142 20.901 26.042 -1.046 -2.224 1.543 NBV BD6 27 BD6 CAA CAA C 0 1 N N N 7.448 21.380 26.561 -1.740 -3.049 2.534 CAA BD6 28 BD6 CBL CBL C 0 1 N N N 6.036 19.558 25.962 0.300 -2.148 1.553 CBL BD6 29 BD6 OAE OAE O 0 1 N N N 6.958 18.799 26.265 0.940 -2.838 2.318 OAE BD6 30 BD6 CBT CBT C 0 1 N N S 4.731 18.959 25.410 1.008 -1.205 0.615 CBT BD6 31 BD6 CAY CAY C 0 1 N N N 4.172 17.858 26.309 0.885 -1.723 -0.819 CAY BD6 32 BD6 CBO CBO C 0 1 Y N N 2.817 17.311 25.822 1.575 -0.770 -1.759 CBO BD6 33 BD6 CAV CAV C 0 1 Y N N 2.165 17.599 24.692 2.874 -0.793 -2.115 CAV BD6 34 BD6 NBF NBF N 0 1 Y N N 1.033 16.900 24.674 3.089 0.221 -2.967 NBF BD6 35 BD6 CAS CAS C 0 1 Y N N 0.972 16.181 25.788 1.973 0.872 -3.151 CAS BD6 36 BD6 NBB NBB N 0 1 Y N N 2.071 16.434 26.495 1.002 0.283 -2.420 NBB BD6 37 BD6 NBD NBD N 0 1 N N N 5.195 18.399 24.157 2.424 -1.122 0.984 NBD BD6 38 BD6 CBI CBI C 0 1 N N N 5.129 19.115 23.056 3.141 -0.026 0.663 CBI BD6 39 BD6 OAB OAB O 0 1 N N N 4.624 20.239 23.015 2.612 0.893 0.068 OAB BD6 40 BD6 OBH OBH O 0 1 N N N 5.630 18.571 21.916 4.441 0.050 1.002 OBH BD6 41 BD6 CAX CAX C 0 1 N N N 6.011 19.672 21.014 5.151 1.260 0.624 CAX BD6 42 BD6 CBM CBM C 0 1 Y N N 7.070 19.645 20.150 6.583 1.166 1.083 CBM BD6 43 BD6 CAO CAO C 0 1 Y N N 7.949 18.564 20.155 7.542 0.620 0.250 CAO BD6 44 BD6 CAI CAI C 0 1 Y N N 9.014 18.566 19.280 8.855 0.534 0.670 CAI BD6 45 BD6 CAG CAG C 0 1 Y N N 9.178 19.652 18.428 9.211 0.994 1.924 CAG BD6 46 BD6 CAJ CAJ C 0 1 Y N N 8.300 20.726 18.429 8.253 1.540 2.758 CAJ BD6 47 BD6 CAP CAP C 0 1 Y N N 7.233 20.736 19.298 6.940 1.630 2.335 CAP BD6 48 BD6 HE3 HE3 H 0 1 N N N 4.526 25.231 19.988 -3.300 1.143 -2.339 HE3 BD6 49 BD6 HZ3 HZ3 H 0 1 N N N 3.917 27.071 18.466 -1.535 1.132 -4.030 HZ3 BD6 50 BD6 HH2 HH2 H 0 1 N N N 5.690 28.264 17.226 0.175 2.898 -4.058 HH2 BD6 51 BD6 HZ2 HZ2 H 0 1 N N N 8.053 27.621 17.529 0.137 4.697 -2.389 HZ2 BD6 52 BD6 HNE1 HNE1 H 0 0 N N N 9.686 25.811 18.943 -1.389 5.593 -0.125 HNE1 BD6 53 BD6 HD1 HD1 H 0 1 N N N 9.330 23.937 20.621 -3.454 4.850 1.168 HD1 BD6 54 BD6 HB HB H 0 1 N N N 5.611 23.160 20.885 -5.418 3.126 0.624 HB BD6 55 BD6 HBA HBA H 0 1 N N N 7.250 22.612 21.494 -5.144 1.983 -0.713 HBA BD6 56 BD6 HA HA H 0 1 N N N 7.190 24.447 23.155 -3.716 1.844 1.978 HA BD6 57 BD6 HNBC HNBC H 0 0 N N N 6.705 26.475 23.075 -6.305 2.381 2.499 HNBC BD6 58 BD6 HOAF HOAF H 0 0 N N N 4.771 27.795 23.727 -8.188 1.388 3.357 HOAF BD6 59 BD6 HN HN H 0 1 N N N 5.427 22.116 23.189 -3.456 0.304 -0.472 HN BD6 60 BD6 HBU HBU H 0 1 N N N 4.367 21.289 24.969 -1.130 -1.029 -0.179 HBU BD6 61 BD6 HAZ HAZ H 0 1 N N N 4.902 22.842 27.548 -3.359 -2.982 0.542 HAZ BD6 62 BD6 HAZA HAZA H 0 0 N N N 3.382 22.866 26.521 -3.417 -1.869 -0.846 HAZA BD6 63 BD6 HAQ HAQ H 0 1 N N N 5.362 20.945 28.976 -1.859 -4.875 0.554 HAQ BD6 64 BD6 HAK HAK H 0 1 N N N 4.429 19.081 30.300 -0.544 -6.472 -0.781 HAK BD6 65 BD6 HAH HAH H 0 1 N N N 2.185 18.185 29.760 0.099 -5.910 -3.091 HAH BD6 66 BD6 HAL HAL H 0 1 N N N 0.880 19.163 27.895 -0.575 -3.751 -4.065 HAL BD6 67 BD6 HAR HAR H 0 1 N N N 1.815 21.043 26.589 -1.898 -2.158 -2.733 HAR BD6 68 BD6 HAA HAA H 0 1 N N N 8.154 21.498 25.726 -1.782 -4.080 2.184 HAA BD6 69 BD6 HAAA HAAA H 0 0 N N N 7.310 22.348 27.064 -1.203 -3.008 3.482 HAAA BD6 70 BD6 HAAB HAAB H 0 0 N N N 7.848 20.648 27.278 -2.753 -2.672 2.675 HAAB BD6 71 BD6 HBT HBT H 0 1 N N N 3.914 19.690 25.326 0.556 -0.216 0.684 HBT BD6 72 BD6 HAY HAY H 0 1 N N N 4.893 17.028 26.327 1.350 -2.706 -0.891 HAY BD6 73 BD6 HAYA HAYA H 0 0 N N N 4.013 18.295 27.306 -0.169 -1.800 -1.088 HAYA BD6 74 BD6 HAV HAV H 0 1 N N N 2.499 18.282 23.925 3.612 -1.503 -1.776 HAV BD6 75 BD6 HAS HAS H 0 1 N N N 0.174 15.511 26.070 1.846 1.736 -3.786 HAS BD6 76 BD6 HNBB HNBB H 0 0 N N N 2.299 16.033 27.382 0.072 0.557 -2.371 HNBB BD6 77 BD6 HNBD HNBD H 0 0 N N N 5.565 17.470 24.129 2.845 -1.855 1.459 HNBD BD6 78 BD6 HAX HAX H 0 1 N N N 5.131 19.820 20.370 5.123 1.374 -0.459 HAX BD6 79 BD6 HAXA HAXA H 0 0 N N N 6.350 20.428 21.738 4.675 2.121 1.093 HAXA BD6 80 BD6 HAO HAO H 0 1 N N N 7.798 17.738 20.834 7.264 0.261 -0.730 HAO BD6 81 BD6 HAI HAI H 0 1 N N N 9.708 17.739 19.257 9.604 0.107 0.019 HAI BD6 82 BD6 HAG HAG H 0 1 N N N 10.014 19.660 17.745 10.238 0.926 2.253 HAG BD6 83 BD6 HAJ HAJ H 0 1 N N N 8.453 21.552 17.750 8.531 1.899 3.738 HAJ BD6 84 BD6 HAP HAP H 0 1 N N N 6.542 21.565 19.319 6.192 2.061 2.985 HAP BD6 85 # 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 BD6 CD2 CE3 DOUB Y N 1 BD6 CD2 CE2 SING Y N 2 BD6 CD2 CG SING Y N 3 BD6 CE3 CZ3 SING Y N 4 BD6 CZ3 CH2 DOUB Y N 5 BD6 CH2 CZ2 SING Y N 6 BD6 CZ2 CE2 DOUB Y N 7 BD6 CE2 NE1 SING Y N 8 BD6 NE1 CD1 SING Y N 9 BD6 CD1 CG DOUB Y N 10 BD6 CG CB SING N N 11 BD6 CB CA SING N N 12 BD6 CA C SING N N 13 BD6 CA N SING N N 14 BD6 C O DOUB N N 15 BD6 C NBC SING N N 16 BD6 NBC OAF SING N N 17 BD6 N CBK SING N N 18 BD6 CBK OAD DOUB N N 19 BD6 CBK CBU SING N N 20 BD6 CBU CAZ SING N N 21 BD6 CBU NBV SING N N 22 BD6 CAZ CBN SING N N 23 BD6 CBN CAQ DOUB Y N 24 BD6 CBN CAR SING Y N 25 BD6 CAQ CAK SING Y N 26 BD6 CAK CAH DOUB Y N 27 BD6 CAH CAL SING Y N 28 BD6 CAL CAR DOUB Y N 29 BD6 NBV CAA SING N N 30 BD6 NBV CBL SING N N 31 BD6 CBL OAE DOUB N N 32 BD6 CBL CBT SING N N 33 BD6 CBT CAY SING N N 34 BD6 CBT NBD SING N N 35 BD6 CAY CBO SING N N 36 BD6 CBO CAV DOUB Y N 37 BD6 CBO NBB SING Y N 38 BD6 CAV NBF SING Y N 39 BD6 NBF CAS DOUB Y N 40 BD6 CAS NBB SING Y N 41 BD6 NBD CBI SING N N 42 BD6 CBI OAB DOUB N N 43 BD6 CBI OBH SING N N 44 BD6 OBH CAX SING N N 45 BD6 CAX CBM SING N N 46 BD6 CBM CAO DOUB Y N 47 BD6 CBM CAP SING Y N 48 BD6 CAO CAI SING Y N 49 BD6 CAI CAG DOUB Y N 50 BD6 CAG CAJ SING Y N 51 BD6 CAJ CAP DOUB Y N 52 BD6 CE3 HE3 SING N N 53 BD6 CZ3 HZ3 SING N N 54 BD6 CH2 HH2 SING N N 55 BD6 CZ2 HZ2 SING N N 56 BD6 NE1 HNE1 SING N N 57 BD6 CD1 HD1 SING N N 58 BD6 CB HB SING N N 59 BD6 CB HBA SING N N 60 BD6 CA HA SING N N 61 BD6 NBC HNBC SING N N 62 BD6 OAF HOAF SING N N 63 BD6 N HN SING N N 64 BD6 CBU HBU SING N N 65 BD6 CAZ HAZ SING N N 66 BD6 CAZ HAZA SING N N 67 BD6 CAQ HAQ SING N N 68 BD6 CAK HAK SING N N 69 BD6 CAH HAH SING N N 70 BD6 CAL HAL SING N N 71 BD6 CAR HAR SING N N 72 BD6 CAA HAA SING N N 73 BD6 CAA HAAA SING N N 74 BD6 CAA HAAB SING N N 75 BD6 CBT HBT SING N N 76 BD6 CAY HAY SING N N 77 BD6 CAY HAYA SING N N 78 BD6 CAV HAV SING N N 79 BD6 CAS HAS SING N N 80 BD6 NBB HNBB SING N N 81 BD6 NBD HNBD SING N N 82 BD6 CAX HAX SING N N 83 BD6 CAX HAXA SING N N 84 BD6 CAO HAO SING N N 85 BD6 CAI HAI SING N N 86 BD6 CAG HAG SING N N 87 BD6 CAJ HAJ SING N N 88 BD6 CAP HAP SING N N 89 # 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 BD6 SMILES ACDLabs 10.04 "O=C(OCc1ccccc1)NC(C(=O)N(C)C(C(=O)NC(C(=O)NO)Cc3c2ccccc2nc3)Cc4ccccc4)Cc5cncn5" BD6 SMILES_CANONICAL CACTVS 3.341 "CN([C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NO)C(=O)[C@H](Cc4[nH]cnc4)NC(=O)OCc5ccccc5" BD6 SMILES CACTVS 3.341 "CN([CH](Cc1ccccc1)C(=O)N[CH](Cc2c[nH]c3ccccc23)C(=O)NO)C(=O)[CH](Cc4[nH]cnc4)NC(=O)OCc5ccccc5" BD6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN([C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)NO)C(=O)[C@H](Cc4cnc[nH]4)NC(=O)OCc5ccccc5" BD6 SMILES "OpenEye OEToolkits" 1.5.0 "CN(C(Cc1ccccc1)C(=O)NC(Cc2c[nH]c3c2cccc3)C(=O)NO)C(=O)C(Cc4cnc[nH]4)NC(=O)OCc5ccccc5" BD6 InChI InChI 1.03 ;InChI=1S/C35H37N7O6/c1-42(34(45)30(18-26-20-36-22-38-26)40-35(46)48-21-24-12-6-3-7-13-24)31(16-23-10-4-2-5-11-23)33(44)39-29(32(43)41-47)17-25-19-37-28-15-9-8-14-27(25)28/h2-15,19-20,22,29-31,37,47H,16-18,21H2,1H3,(H,36,38)(H,39,44)(H,40,46)(H,41,43)/t29-,30-,31-/m0/s1 ; BD6 InChIKey InChI 1.03 PUYLOEIRYPDFJO-CHQNGUEUSA-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 BD6 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylalanyl-N-hydroxy-L-tryptophanamide" BD6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phenylmethyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(hydroxyamino)-3-(1H-indol-3-yl)-1-oxo-propan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]-methyl-amino]-3-(3H-imidazol-4-yl)-1-oxo-propan-2-yl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BD6 "Create component" 2009-06-22 RCSB BD6 "Modify aromatic_flag" 2011-06-04 RCSB BD6 "Modify descriptor" 2011-06-04 RCSB #