data_AZP # _chem_comp.id AZP _chem_comp.name "(5S,8S,14R)-ETHYL 11-(3-AMINO-3-OXOPROPYL)-8-BENZYL-14-HYDROXY-5-ISOBUTYL-3,6,9,12-TETRAOXO-1-PHENYL-2-OXA-4,7,10,11-TETRAAZAPENTADECAN-15-OATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H43 N5 O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-07-25 _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 641.712 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AZP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2A5K _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 AZP N N N 0 1 N N N 67.567 20.885 49.040 3.615 -0.067 0.495 N AZP 1 AZP CAI CAI C 0 1 N N N 66.861 20.566 47.945 4.823 -0.459 0.944 CAI AZP 2 AZP OAH OAH O 0 1 N N N 66.246 21.674 47.248 5.943 0.056 0.400 OAH AZP 3 AZP CAG CAG C 0 1 N N N 64.958 21.178 46.826 7.245 -0.367 0.884 CAG AZP 4 AZP CAE CAE C 0 1 Y N N 63.876 22.251 46.755 8.324 0.353 0.116 CAE AZP 5 AZP CAD CAD C 0 1 Y N N 62.888 22.327 47.751 8.805 1.566 0.572 CAD AZP 6 AZP CAC CAC C 0 1 Y N N 61.909 23.325 47.655 9.794 2.226 -0.132 CAC AZP 7 AZP CAB CAB C 0 1 Y N N 61.900 24.235 46.596 10.303 1.673 -1.292 CAB AZP 8 AZP CAA CAA C 0 1 Y N N 62.877 24.161 45.603 9.822 0.460 -1.748 CAA AZP 9 AZP CAF CAF C 0 1 Y N N 63.853 23.156 45.689 8.836 -0.203 -1.041 CAF AZP 10 AZP OAL OAL O 0 1 N N N 66.704 19.423 47.514 4.903 -1.277 1.839 OAL AZP 11 AZP CA CA C 0 1 N N S 68.357 19.918 49.823 2.397 -0.627 1.086 CA AZP 12 AZP CB CB C 0 1 N N N 69.809 20.370 49.957 2.026 0.168 2.340 CB AZP 13 AZP CG CG C 0 1 N N N 70.530 20.604 48.629 3.113 -0.017 3.401 CG AZP 14 AZP CD1 CD1 C 0 1 N N N 71.823 21.371 48.947 2.807 0.874 4.606 CD1 AZP 15 AZP CD2 CD2 C 0 1 N N N 70.860 19.257 48.012 3.148 -1.481 3.845 CD2 AZP 16 AZP C C C 0 1 N N N 67.862 19.813 51.228 1.270 -0.545 0.088 C AZP 17 AZP O O O 0 1 N N N 67.521 20.791 51.917 1.466 -0.066 -1.009 O AZP 18 AZP NAS NAS N 0 1 N N N 67.836 18.585 51.727 0.046 -1.004 0.415 NAS AZP 19 AZP CAT CAT C 0 1 N N S 67.413 18.334 53.085 -1.049 -0.925 -0.555 CAT AZP 20 AZP CAV CAV C 0 1 N N N 67.398 16.829 53.345 -1.000 -2.142 -1.481 CAV AZP 21 AZP CAW CAW C 0 1 Y N N 66.215 16.061 52.702 0.263 -2.099 -2.301 CAW AZP 22 AZP CBF CBF C 0 1 Y N N 64.872 16.291 53.059 1.415 -2.701 -1.829 CBF AZP 23 AZP CBG CBG C 0 1 Y N N 63.819 15.534 52.511 2.574 -2.662 -2.582 CBG AZP 24 AZP CBH CBH C 0 1 Y N N 64.054 14.519 51.569 2.581 -2.020 -3.806 CBH AZP 25 AZP CBI CBI C 0 1 Y N N 65.371 14.277 51.208 1.429 -1.419 -4.279 CBI AZP 26 AZP CBJ CBJ C 0 1 Y N N 66.437 15.045 51.746 0.269 -1.462 -3.528 CBJ AZP 27 AZP CAU CAU C 0 1 N N N 68.438 19.049 53.912 -2.367 -0.902 0.175 CAU AZP 28 AZP OAY OAY O 0 1 N N N 69.622 19.116 53.521 -2.389 -0.947 1.387 OAY AZP 29 AZP NAX NAX N 0 1 N N N 67.979 19.612 55.035 -3.520 -0.830 -0.518 NAX AZP 30 AZP NAZ NAZ N 0 1 N N N 68.780 20.188 56.117 -4.745 -0.809 0.161 NAZ AZP 31 AZP CBA CBA C 0 1 N N N 68.984 21.621 56.189 -5.275 -2.039 0.756 CBA AZP 32 AZP CBB CBB C 0 1 N N N 70.105 21.941 55.269 -6.633 -2.364 0.131 CBB AZP 33 AZP CBC CBC C 0 1 N N N 70.197 23.441 55.302 -7.177 -3.629 0.744 CBC AZP 34 AZP NBE NBE N 0 1 N N N 71.412 23.998 55.084 -8.370 -4.112 0.344 NBE AZP 35 AZP OBD OBD O 0 1 N N N 69.153 24.081 55.550 -6.541 -4.213 1.596 OBD AZP 36 AZP CBK CBK C 0 1 N N N 69.298 19.419 57.097 -5.437 0.343 0.267 CBK AZP 37 AZP OBL OBL O 0 1 N N N 70.097 19.885 57.879 -6.498 0.361 0.856 OBL AZP 38 AZP CBM CBM C 0 1 N N N 68.866 17.980 57.294 -4.893 1.608 -0.345 CBM AZP 39 AZP CBO CBO C 0 1 N N S 70.007 17.005 57.050 -5.864 2.760 -0.082 CBO AZP 40 AZP OBN OBN O 0 1 N N N 70.556 17.344 55.773 -7.095 2.510 -0.764 OBN AZP 41 AZP CBP CBP C 0 1 N N N 69.493 15.574 57.177 -5.264 4.048 -0.586 CBP AZP 42 AZP OBQ OBQ O 0 1 N N N 69.587 15.014 58.256 -5.784 4.639 -1.503 OBQ AZP 43 AZP OBR OBR O 0 1 N N N 68.916 14.883 56.009 -4.152 4.538 -0.016 OBR AZP 44 AZP CBS CBS C 0 1 N N N 68.094 13.739 56.328 -3.574 5.778 -0.502 CBS AZP 45 AZP CBT CBT C 0 1 N N N 67.789 13.084 55.001 -2.322 6.110 0.313 CBT AZP 46 AZP HN HN H 0 1 N N N 67.502 21.874 49.280 3.551 0.586 -0.219 HN AZP 47 AZP HAG1 1HAG H 0 0 N N N 65.043 20.642 45.851 7.333 -0.130 1.944 HAG1 AZP 48 AZP HAG2 2HAG H 0 0 N N N 64.630 20.333 47.476 7.354 -1.442 0.742 HAG2 AZP 49 AZP HAD HAD H 0 1 N N N 62.881 21.615 48.593 8.407 1.998 1.479 HAD AZP 50 AZP HAC HAC H 0 1 N N N 61.127 23.395 48.430 10.169 3.174 0.224 HAC AZP 51 AZP HAB HAB H 0 1 N N N 61.120 25.013 46.543 11.075 2.189 -1.843 HAB AZP 52 AZP HAA HAA H 0 1 N N N 62.877 24.881 44.767 10.220 0.028 -2.655 HAA AZP 53 AZP HAF HAF H 0 1 N N N 64.619 23.075 44.900 8.461 -1.151 -1.397 HAF AZP 54 AZP HA HA H 0 1 N N N 68.265 18.950 49.277 2.569 -1.669 1.354 HA AZP 55 AZP HB1 1HB H 0 1 N N N 69.873 21.280 50.597 1.941 1.225 2.088 HB1 AZP 56 AZP HB2 2HB H 0 1 N N N 70.381 19.650 50.586 1.074 -0.191 2.729 HB2 AZP 57 AZP HG HG H 0 1 N N N 69.901 21.183 47.913 4.081 0.258 2.981 HG AZP 58 AZP HD11 1HD1 H 0 0 N N N 72.348 21.541 47.978 1.839 0.598 5.025 HD11 AZP 59 AZP HD12 2HD1 H 0 0 N N N 71.644 22.310 49.519 3.581 0.742 5.361 HD12 AZP 60 AZP HD13 3HD1 H 0 0 N N N 72.459 20.859 49.706 2.781 1.917 4.289 HD13 AZP 61 AZP HD21 1HD2 H 0 0 N N N 71.385 19.427 47.043 3.367 -2.116 2.986 HD21 AZP 62 AZP HD22 2HD2 H 0 0 N N N 71.439 18.601 48.702 3.923 -1.613 4.601 HD22 AZP 63 AZP HD23 3HD2 H 0 0 N N N 69.961 18.606 47.901 2.181 -1.757 4.264 HD23 AZP 64 AZP HAS HAS H 0 1 N N N 68.133 17.852 51.082 -0.110 -1.388 1.292 HAS AZP 65 AZP HAT HAT H 0 1 N N N 66.382 18.690 53.317 -0.945 -0.015 -1.146 HAT AZP 66 AZP HAV1 1HAV H 0 0 N N N 68.366 16.375 53.030 -1.014 -3.053 -0.883 HAV1 AZP 67 AZP HAV2 2HAV H 0 0 N N N 67.435 16.628 54.441 -1.865 -2.129 -2.144 HAV2 AZP 68 AZP HBF HBF H 0 1 N N N 64.638 17.085 53.787 1.409 -3.202 -0.873 HBF AZP 69 AZP HBG HBG H 0 1 N N N 62.783 15.741 52.827 3.473 -3.131 -2.213 HBG AZP 70 AZP HBH HBH H 0 1 N N N 63.231 13.931 51.127 3.487 -1.989 -4.394 HBH AZP 71 AZP HBI HBI H 0 1 N N N 65.572 13.466 50.487 1.435 -0.918 -5.235 HBI AZP 72 AZP HBJ HBJ H 0 1 N N N 67.469 14.846 51.411 -0.630 -0.993 -3.897 HBJ AZP 73 AZP HAX HAX H 0 1 N N N 66.959 19.601 55.068 -3.502 -0.794 -1.487 HAX AZP 74 AZP HBA1 1HBA H 0 0 N N N 68.060 22.207 55.976 -4.583 -2.860 0.570 HBA1 AZP 75 AZP HBA2 2HBA H 0 0 N N N 69.149 21.989 57.228 -5.393 -1.900 1.831 HBA2 AZP 76 AZP HBB1 1HBB H 0 0 N N N 71.059 21.419 55.514 -7.325 -1.543 0.318 HBB1 AZP 77 AZP HBB2 2HBB H 0 0 N N N 69.991 21.513 54.245 -6.514 -2.502 -0.943 HBB2 AZP 78 AZP HBE1 1HBE H 0 0 N N N 72.264 23.475 54.881 -8.879 -3.645 -0.338 HBE1 AZP 79 AZP HBE2 2HBE H 0 0 N N N 71.474 25.015 55.106 -8.721 -4.926 0.738 HBE2 AZP 80 AZP HBM1 1HBM H 0 0 N N N 68.411 17.827 58.300 -4.775 1.470 -1.419 HBM1 AZP 81 AZP HBM2 2HBM H 0 0 N N N 67.980 17.733 56.662 -3.925 1.840 0.101 HBM2 AZP 82 AZP HBO HBO H 0 1 N N N 70.825 17.074 57.804 -6.052 2.841 0.988 HBO AZP 83 AZP HBN HBN H 0 1 N N N 71.268 16.734 55.620 -6.885 2.446 -1.705 HBN AZP 84 AZP HBS1 1HBS H 0 0 N N N 68.553 13.049 57.074 -4.300 6.584 -0.396 HBS1 AZP 85 AZP HBS2 2HBS H 0 0 N N N 67.186 13.990 56.924 -3.305 5.667 -1.552 HBS2 AZP 86 AZP HBT1 1HBT H 0 0 N N N 67.154 12.200 55.247 -1.888 7.042 -0.051 HBT1 AZP 87 AZP HBT2 2HBT H 0 0 N N N 67.329 13.773 54.254 -2.591 6.222 1.363 HBT2 AZP 88 AZP HBT3 3HBT H 0 0 N N N 68.697 12.832 54.404 -1.595 5.305 0.207 HBT3 AZP 89 # 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 AZP N CAI SING N N 1 AZP N CA SING N N 2 AZP N HN SING N N 3 AZP CAI OAH SING N N 4 AZP CAI OAL DOUB N N 5 AZP OAH CAG SING N N 6 AZP CAG CAE SING N N 7 AZP CAG HAG1 SING N N 8 AZP CAG HAG2 SING N N 9 AZP CAE CAD DOUB Y N 10 AZP CAE CAF SING Y N 11 AZP CAD CAC SING Y N 12 AZP CAD HAD SING N N 13 AZP CAC CAB DOUB Y N 14 AZP CAC HAC SING N N 15 AZP CAB CAA SING Y N 16 AZP CAB HAB SING N N 17 AZP CAA CAF DOUB Y N 18 AZP CAA HAA SING N N 19 AZP CAF HAF SING N N 20 AZP CA CB SING N N 21 AZP CA C SING N N 22 AZP CA HA SING N N 23 AZP CB CG SING N N 24 AZP CB HB1 SING N N 25 AZP CB HB2 SING N N 26 AZP CG CD1 SING N N 27 AZP CG CD2 SING N N 28 AZP CG HG SING N N 29 AZP CD1 HD11 SING N N 30 AZP CD1 HD12 SING N N 31 AZP CD1 HD13 SING N N 32 AZP CD2 HD21 SING N N 33 AZP CD2 HD22 SING N N 34 AZP CD2 HD23 SING N N 35 AZP C O DOUB N N 36 AZP C NAS SING N N 37 AZP NAS CAT SING N N 38 AZP NAS HAS SING N N 39 AZP CAT CAV SING N N 40 AZP CAT CAU SING N N 41 AZP CAT HAT SING N N 42 AZP CAV CAW SING N N 43 AZP CAV HAV1 SING N N 44 AZP CAV HAV2 SING N N 45 AZP CAW CBF DOUB Y N 46 AZP CAW CBJ SING Y N 47 AZP CBF CBG SING Y N 48 AZP CBF HBF SING N N 49 AZP CBG CBH DOUB Y N 50 AZP CBG HBG SING N N 51 AZP CBH CBI SING Y N 52 AZP CBH HBH SING N N 53 AZP CBI CBJ DOUB Y N 54 AZP CBI HBI SING N N 55 AZP CBJ HBJ SING N N 56 AZP CAU OAY DOUB N N 57 AZP CAU NAX SING N N 58 AZP NAX NAZ SING N N 59 AZP NAX HAX SING N N 60 AZP NAZ CBA SING N N 61 AZP NAZ CBK SING N N 62 AZP CBA CBB SING N N 63 AZP CBA HBA1 SING N N 64 AZP CBA HBA2 SING N N 65 AZP CBB CBC SING N N 66 AZP CBB HBB1 SING N N 67 AZP CBB HBB2 SING N N 68 AZP CBC NBE SING N N 69 AZP CBC OBD DOUB N N 70 AZP NBE HBE1 SING N N 71 AZP NBE HBE2 SING N N 72 AZP CBK OBL DOUB N N 73 AZP CBK CBM SING N N 74 AZP CBM CBO SING N N 75 AZP CBM HBM1 SING N N 76 AZP CBM HBM2 SING N N 77 AZP CBO OBN SING N N 78 AZP CBO CBP SING N N 79 AZP CBO HBO SING N N 80 AZP OBN HBN SING N N 81 AZP CBP OBQ DOUB N N 82 AZP CBP OBR SING N N 83 AZP OBR CBS SING N N 84 AZP CBS CBT SING N N 85 AZP CBS HBS1 SING N N 86 AZP CBS HBS2 SING N N 87 AZP CBT HBT1 SING N N 88 AZP CBT HBT2 SING N N 89 AZP CBT HBT3 SING N N 90 # 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 AZP SMILES ACDLabs 10.04 "O=C(OCC)C(O)CC(=O)N(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)Cc2ccccc2)CCC(=O)N" AZP SMILES_CANONICAL CACTVS 3.341 "CCOC(=O)[C@@H](O)CC(=O)N(CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2" AZP SMILES CACTVS 3.341 "CCOC(=O)[CH](O)CC(=O)N(CCC(N)=O)NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC(C)C)NC(=O)OCc2ccccc2" AZP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCOC(=O)[C@H](CC(=O)N(CCC(=O)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)O" AZP SMILES "OpenEye OEToolkits" 1.5.0 "CCOC(=O)C(CC(=O)N(CCC(=O)N)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2)O" AZP InChI InChI 1.03 "InChI=1S/C32H43N5O9/c1-4-45-31(43)26(38)19-28(40)37(16-15-27(33)39)36-30(42)25(18-22-11-7-5-8-12-22)34-29(41)24(17-21(2)3)35-32(44)46-20-23-13-9-6-10-14-23/h5-14,21,24-26,38H,4,15-20H2,1-3H3,(H2,33,39)(H,34,41)(H,35,44)(H,36,42)/t24-,25-,26-/m0/s1" AZP InChIKey InChI 1.03 IKHWYRGVVLWKMO-GSDHBNRESA-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 AZP "SYSTEMATIC NAME" ACDLabs 10.04 "ethyl (5S,8S,14S)-11-(3-amino-3-oxopropyl)-8-benzyl-14-hydroxy-5-(2-methylpropyl)-3,6,9,12-tetraoxo-1-phenyl-2-oxa-4,7,10,11-tetraazapentadecan-15-oate (non-preferred name)" AZP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethyl (2S)-4-[(3-amino-3-oxo-propyl)-[[(2S)-2-[[(2S)-4-methyl-2-phenylmethoxycarbonylamino-pentanoyl]amino]-3-phenyl-propanoyl]amino]amino]-2-hydroxy-4-oxo-butanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AZP "Create component" 2005-07-25 RCSB AZP "Modify descriptor" 2011-06-04 RCSB #