data_BD7 # _chem_comp.id BD7 _chem_comp.name "N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylalanyl-N-hydroxy-L-tyrosinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H36 N6 O7" _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 628.675 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BD7 _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 3HXD _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 BD7 CD1 CD1 C 0 1 Y N N 6.939 24.334 19.160 2.519 2.626 1.825 CD1 BD7 1 BD7 CE1 CE1 C 0 1 Y N N 7.755 25.064 18.301 1.316 3.169 2.234 CE1 BD7 2 BD7 CZ CZ C 0 1 Y N N 9.045 25.407 18.702 0.824 4.307 1.614 CZ BD7 3 BD7 OH OH O 0 1 N N N 9.879 26.107 17.897 -0.359 4.843 2.015 OH BD7 4 BD7 CE2 CE2 C 0 1 Y N N 9.516 25.026 19.946 1.541 4.899 0.584 CE2 BD7 5 BD7 CD2 CD2 C 0 1 Y N N 8.701 24.306 20.803 2.743 4.353 0.178 CD2 BD7 6 BD7 CG CG C 0 1 Y N N 7.418 23.964 20.414 3.232 3.218 0.798 CG BD7 7 BD7 CB CB C 0 1 N N N 6.549 23.156 21.372 4.544 2.624 0.354 CB BD7 8 BD7 CA CA C 0 1 N N S 6.265 23.890 22.676 4.292 1.600 -0.754 CA BD7 9 BD7 C C C 0 1 N N N 5.184 24.948 22.407 5.610 1.096 -1.283 C BD7 10 BD7 O O O 0 1 N N N 4.075 24.626 21.983 5.879 -0.084 -1.215 O BD7 11 BD7 NBC NBC N 0 1 N N N 5.543 26.209 22.653 6.489 1.958 -1.830 NBC BD7 12 BD7 OAF OAF O 0 1 N N N 4.673 27.254 22.450 7.728 1.485 -2.327 OAF BD7 13 BD7 N N N 0 1 N N N 5.772 22.873 23.634 3.521 0.477 -0.214 N BD7 14 BD7 CBJ CBJ C 0 1 N N N 5.746 22.994 24.964 2.759 -0.274 -1.034 CBJ BD7 15 BD7 OAD OAD O 0 1 N N N 6.145 23.975 25.590 2.710 -0.019 -2.219 OAD BD7 16 BD7 CBS CBS C 0 1 N N S 5.179 21.751 25.678 1.966 -1.429 -0.479 CBS BD7 17 BD7 CBA CBA C 0 1 N N N 4.496 22.169 26.993 2.919 -2.438 0.166 CBA BD7 18 BD7 CBN CBN C 0 1 Y N N 3.843 20.996 27.731 2.120 -3.508 0.863 CBN BD7 19 BD7 CAP CAP C 0 1 Y N N 4.465 20.451 28.853 1.773 -4.663 0.188 CAP BD7 20 BD7 CAL CAL C 0 1 Y N N 3.878 19.389 29.534 1.040 -5.645 0.828 CAL BD7 21 BD7 CAI CAI C 0 1 Y N N 2.664 18.868 29.088 0.654 -5.472 2.144 CAI BD7 22 BD7 CAM CAM C 0 1 Y N N 2.041 19.420 27.967 1.002 -4.318 2.820 CAM BD7 23 BD7 CAQ CAQ C 0 1 Y N N 2.632 20.485 27.288 1.738 -3.338 2.181 CAQ BD7 24 BD7 NBT NBT N 0 1 N N N 6.300 20.798 25.921 1.227 -2.080 -1.563 NBT BD7 25 BD7 CAA CAA C 0 1 N N N 7.650 21.239 26.362 1.950 -2.797 -2.616 CAA BD7 26 BD7 CBK CBK C 0 1 N N N 6.197 19.465 25.762 -0.119 -2.018 -1.592 CBK BD7 27 BD7 OAE OAE O 0 1 N N N 7.152 18.710 25.956 -0.737 -2.647 -2.425 OAE BD7 28 BD7 CBR CBR C 0 1 N N S 4.857 18.869 25.289 -0.857 -1.168 -0.590 CBR BD7 29 BD7 CAZ CAZ C 0 1 N N N 4.331 17.838 26.284 -0.721 -1.787 0.802 CAZ BD7 30 BD7 CBP CBP C 0 1 Y N N 2.977 17.239 25.875 -1.334 -0.865 1.824 CBP BD7 31 BD7 CAW CAW C 0 1 Y N N 2.217 17.565 24.830 -2.633 -0.805 2.174 CAW BD7 32 BD7 NBF NBF N 0 1 Y N N 1.125 16.805 24.850 -2.767 0.142 3.114 NBF BD7 33 BD7 CAV CAV C 0 1 Y N N 1.199 16.006 25.907 -1.600 0.673 3.359 CAV BD7 34 BD7 NBB NBB N 0 1 Y N N 2.336 16.279 26.539 -0.678 0.069 2.579 NBB BD7 35 BD7 NBD NBD N 0 1 N N N 5.229 18.193 24.058 -2.273 -1.098 -0.957 NBD BD7 36 BD7 CBH CBH C 0 1 N N N 5.354 18.874 22.935 -3.022 -0.050 -0.559 CBH BD7 37 BD7 OAB OAB O 0 1 N N N 5.110 20.082 22.855 -2.522 0.837 0.104 OAB BD7 38 BD7 OBG OBG O 0 1 N N N 5.754 18.199 21.817 -4.324 0.014 -0.897 OBG BD7 39 BD7 CAX CAX C 0 1 N N N 5.903 19.160 20.705 -5.068 1.171 -0.434 CAX BD7 40 BD7 CBM CBM C 0 1 Y N N 7.032 19.373 19.958 -6.497 1.071 -0.904 CBM BD7 41 BD7 CAN CAN C 0 1 Y N N 8.106 18.493 20.070 -7.440 0.438 -0.117 CAN BD7 42 BD7 CAJ CAJ C 0 1 Y N N 9.228 18.724 19.308 -8.750 0.345 -0.548 CAJ BD7 43 BD7 CAH CAH C 0 1 Y N N 9.259 19.813 18.449 -9.117 0.886 -1.766 CAH BD7 44 BD7 CAK CAK C 0 1 Y N N 8.183 20.685 18.338 -8.173 1.520 -2.553 CAK BD7 45 BD7 CAO CAO C 0 1 Y N N 7.052 20.471 19.090 -6.864 1.616 -2.120 CAO BD7 46 BD7 HD1 HD1 H 0 1 N N N 5.941 24.056 18.856 2.906 1.742 2.311 HD1 BD7 47 BD7 HE1 HE1 H 0 1 N N N 7.391 25.363 17.329 0.760 2.706 3.036 HE1 BD7 48 BD7 HOH HOH H 0 1 N N N 9.452 26.271 17.064 -0.275 5.502 2.717 HOH BD7 49 BD7 HE2 HE2 H 0 1 N N N 10.519 25.290 20.248 1.159 5.785 0.099 HE2 BD7 50 BD7 HD2 HD2 H 0 1 N N N 9.067 24.011 21.775 3.301 4.812 -0.623 HD2 BD7 51 BD7 HB HB H 0 1 N N N 5.590 22.947 20.876 5.192 3.416 -0.023 HB BD7 52 BD7 HBA HBA H 0 1 N N N 7.097 22.235 21.621 5.026 2.133 1.200 HBA BD7 53 BD7 HA HA H 0 1 N N N 7.156 24.393 23.079 3.731 2.069 -1.562 HA BD7 54 BD7 HNBC HNBC H 0 0 N N N 6.464 26.398 22.992 6.274 2.902 -1.884 HNBC BD7 55 BD7 HOAF HOAF H 0 0 N N N 4.472 27.666 23.282 8.292 2.177 -2.701 HOAF BD7 56 BD7 HN HN H 0 1 N N N 5.427 22.017 23.249 3.560 0.273 0.734 HN BD7 57 BD7 HBS HBS H 0 1 N N N 4.419 21.257 25.055 1.265 -1.062 0.270 HBS BD7 58 BD7 HBAA HBAA H 0 0 N N N 5.258 22.610 27.652 3.541 -2.893 -0.604 HBAA BD7 59 BD7 HBAB HBAB H 0 0 N N N 3.699 22.883 26.738 3.553 -1.927 0.891 HBAB BD7 60 BD7 HAP HAP H 0 1 N N N 5.406 20.855 29.195 2.075 -4.798 -0.841 HAP BD7 61 BD7 HAL HAL H 0 1 N N N 4.361 18.970 30.404 0.769 -6.547 0.299 HAL BD7 62 BD7 HAI HAI H 0 1 N N N 2.207 18.039 29.608 0.081 -6.239 2.643 HAI BD7 63 BD7 HAM HAM H 0 1 N N N 1.098 19.021 27.624 0.700 -4.182 3.848 HAM BD7 64 BD7 HAQ HAQ H 0 1 N N N 2.149 20.910 26.421 2.013 -2.437 2.711 HAQ BD7 65 BD7 HAA HAA H 0 1 N N N 8.305 21.348 25.485 2.141 -3.820 -2.292 HAA BD7 66 BD7 HAAA HAAA H 0 0 N N N 7.568 22.205 26.881 1.350 -2.810 -3.525 HAAA BD7 67 BD7 HAAB HAAB H 0 0 N N N 8.075 20.490 27.046 2.897 -2.296 -2.812 HAAB BD7 68 BD7 HBR HBR H 0 1 N N N 4.070 19.629 25.177 -0.433 -0.163 -0.584 HBR BD7 69 BD7 HAZ HAZ H 0 1 N N N 5.063 17.020 26.352 -1.235 -2.747 0.825 HAZ BD7 70 BD7 HAZA HAZA H 0 0 N N N 4.186 18.352 27.245 0.335 -1.934 1.033 HAZA BD7 71 BD7 HAW HAW H 0 1 N N N 2.448 18.319 24.092 -3.428 -1.415 1.770 HAW BD7 72 BD7 HAV HAV H 0 1 N N N 0.468 15.268 26.201 -1.404 1.462 4.070 HAV BD7 73 BD7 HNBB HNBB H 0 0 N N N 2.657 15.836 27.376 0.273 0.263 2.557 HNBB BD7 74 BD7 HNBD HNBD H 0 0 N N N 5.391 17.206 24.062 -2.673 -1.806 -1.486 HNBD BD7 75 BD7 HAX HAX H 0 1 N N N 5.151 18.839 19.970 -5.046 1.206 0.655 HAX BD7 76 BD7 HAXA HAXA H 0 0 N N N 5.856 20.108 21.260 -4.617 2.079 -0.836 HAXA BD7 77 BD7 HAN HAN H 0 1 N N N 8.059 17.648 20.741 -7.154 0.015 0.835 HAN BD7 78 BD7 HAJ HAJ H 0 1 N N N 10.079 18.062 19.378 -9.488 -0.150 0.067 HAJ BD7 79 BD7 HAH HAH H 0 1 N N N 10.142 19.987 17.852 -10.140 0.813 -2.104 HAH BD7 80 BD7 HAK HAK H 0 1 N N N 8.235 21.527 17.664 -8.460 1.942 -3.505 HAK BD7 81 BD7 HAO HAO H 0 1 N N N 6.202 21.132 19.013 -6.128 2.114 -2.733 HAO BD7 82 # 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 BD7 CD1 CE1 DOUB Y N 1 BD7 CD1 CG SING Y N 2 BD7 CE1 CZ SING Y N 3 BD7 CZ OH SING N N 4 BD7 CZ CE2 DOUB Y N 5 BD7 CE2 CD2 SING Y N 6 BD7 CD2 CG DOUB Y N 7 BD7 CG CB SING N N 8 BD7 CB CA SING N N 9 BD7 CA C SING N N 10 BD7 CA N SING N N 11 BD7 C O DOUB N N 12 BD7 C NBC SING N N 13 BD7 NBC OAF SING N N 14 BD7 N CBJ SING N N 15 BD7 CBJ OAD DOUB N N 16 BD7 CBJ CBS SING N N 17 BD7 CBS CBA SING N N 18 BD7 CBS NBT SING N N 19 BD7 CBA CBN SING N N 20 BD7 CBN CAP DOUB Y N 21 BD7 CBN CAQ SING Y N 22 BD7 CAP CAL SING Y N 23 BD7 CAL CAI DOUB Y N 24 BD7 CAI CAM SING Y N 25 BD7 CAM CAQ DOUB Y N 26 BD7 NBT CAA SING N N 27 BD7 NBT CBK SING N N 28 BD7 CBK OAE DOUB N N 29 BD7 CBK CBR SING N N 30 BD7 CBR CAZ SING N N 31 BD7 CBR NBD SING N N 32 BD7 CAZ CBP SING N N 33 BD7 CBP CAW DOUB Y N 34 BD7 CBP NBB SING Y N 35 BD7 CAW NBF SING Y N 36 BD7 NBF CAV DOUB Y N 37 BD7 CAV NBB SING Y N 38 BD7 NBD CBH SING N N 39 BD7 CBH OAB DOUB N N 40 BD7 CBH OBG SING N N 41 BD7 OBG CAX SING N N 42 BD7 CAX CBM SING N N 43 BD7 CBM CAN DOUB Y N 44 BD7 CBM CAO SING Y N 45 BD7 CAN CAJ SING Y N 46 BD7 CAJ CAH DOUB Y N 47 BD7 CAH CAK SING Y N 48 BD7 CAK CAO DOUB Y N 49 BD7 CD1 HD1 SING N N 50 BD7 CE1 HE1 SING N N 51 BD7 OH HOH SING N N 52 BD7 CE2 HE2 SING N N 53 BD7 CD2 HD2 SING N N 54 BD7 CB HB SING N N 55 BD7 CB HBA SING N N 56 BD7 CA HA SING N N 57 BD7 NBC HNBC SING N N 58 BD7 OAF HOAF SING N N 59 BD7 N HN SING N N 60 BD7 CBS HBS SING N N 61 BD7 CBA HBAA SING N N 62 BD7 CBA HBAB SING N N 63 BD7 CAP HAP SING N N 64 BD7 CAL HAL SING N N 65 BD7 CAI HAI SING N N 66 BD7 CAM HAM SING N N 67 BD7 CAQ HAQ SING N N 68 BD7 CAA HAA SING N N 69 BD7 CAA HAAA SING N N 70 BD7 CAA HAAB SING N N 71 BD7 CBR HBR SING N N 72 BD7 CAZ HAZ SING N N 73 BD7 CAZ HAZA SING N N 74 BD7 CAW HAW SING N N 75 BD7 CAV HAV SING N N 76 BD7 NBB HNBB SING N N 77 BD7 NBD HNBD SING N N 78 BD7 CAX HAX SING N N 79 BD7 CAX HAXA SING N N 80 BD7 CAN HAN SING N N 81 BD7 CAJ HAJ SING N N 82 BD7 CAH HAH SING N N 83 BD7 CAK HAK SING N N 84 BD7 CAO HAO SING N N 85 # 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 BD7 SMILES ACDLabs 10.04 "O=C(NO)C(NC(=O)C(N(C(=O)C(NC(=O)OCc1ccccc1)Cc2cncn2)C)Cc3ccccc3)Cc4ccc(O)cc4" BD7 SMILES_CANONICAL CACTVS 3.341 "CN([C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NO)C(=O)[C@H](Cc3[nH]cnc3)NC(=O)OCc4ccccc4" BD7 SMILES CACTVS 3.341 "CN([CH](Cc1ccccc1)C(=O)N[CH](Cc2ccc(O)cc2)C(=O)NO)C(=O)[CH](Cc3[nH]cnc3)NC(=O)OCc4ccccc4" BD7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN([C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)NO)C(=O)[C@H](Cc3cnc[nH]3)NC(=O)OCc4ccccc4" BD7 SMILES "OpenEye OEToolkits" 1.5.0 "CN(C(Cc1ccccc1)C(=O)NC(Cc2ccc(cc2)O)C(=O)NO)C(=O)C(Cc3cnc[nH]3)NC(=O)OCc4ccccc4" BD7 InChI InChI 1.03 ;InChI=1S/C33H36N6O7/c1-39(32(43)28(18-25-19-34-21-35-25)37-33(44)46-20-24-10-6-3-7-11-24)29(17-22-8-4-2-5-9-22)31(42)36-27(30(41)38-45)16-23-12-14-26(40)15-13-23/h2-15,19,21,27-29,40,45H,16-18,20H2,1H3,(H,34,35)(H,36,42)(H,37,44)(H,38,41)/t27-,28-,29-/m0/s1 ; BD7 InChIKey InChI 1.03 SEPJJYNYJOZSET-AWCRTANDSA-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 BD7 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylalanyl-N-hydroxy-L-tyrosinamide" BD7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phenylmethyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(hydroxyamino)-3-(4-hydroxyphenyl)-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 BD7 "Create component" 2009-06-22 RCSB BD7 "Modify aromatic_flag" 2011-06-04 RCSB BD7 "Modify descriptor" 2011-06-04 RCSB #