data_AZ0 # _chem_comp.id AZ0 _chem_comp.name "ethyl (5S,8S,14S)-14-hydroxy-5,8,11-tris(2-methylpropyl)-3,6,9,12-tetraoxo-1-phenyl-2-oxa-4,7,10,11-tetraazapentadecan-15-oate" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H48 N4 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-03-18 _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 592.724 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AZ0 _chem_comp.pdbx_model_coordinates_details "not provided" _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 3GCD _chem_comp.pdbx_subcomponent_list "PHQ LEU LEU A1X" _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 AZ0 C11 C23 C 0 1 N N N -15.757 10.950 -50.427 4.826 -0.488 0.596 C1 PHQ 1 AZ0 O11 O9 O 0 1 N N N -15.985 11.111 -49.050 4.984 -1.301 1.485 O1 PHQ 2 AZ0 O2 O10 O 0 1 N N N -16.616 10.361 -51.115 5.895 0.069 -0.004 O2 PHQ 3 AZ0 C2 C24 C 0 1 N N N -17.989 10.747 -51.043 7.205 -0.348 0.463 C2 PHQ 4 AZ0 C3 C25 C 0 1 Y N N -18.810 9.767 -51.856 8.270 0.376 -0.319 C3 PHQ 5 AZ0 C4 C26 C 0 1 Y N N -19.892 10.223 -52.621 8.752 1.592 0.130 C4 PHQ 6 AZ0 C5 C27 C 0 1 Y N N -20.638 9.313 -53.367 9.729 2.256 -0.587 C5 PHQ 7 AZ0 C6 C28 C 0 1 Y N N -20.326 7.945 -53.341 10.225 1.704 -1.754 C6 PHQ 8 AZ0 C7 C29 C 0 1 Y N N -19.247 7.486 -52.572 9.744 0.489 -2.203 C7 PHQ 9 AZ0 C8 C30 C 0 1 Y N N -18.492 8.398 -51.833 8.770 -0.177 -1.483 C8 PHQ 10 AZ0 N N1 N 0 1 N N N -14.736 10.979 -51.224 3.581 -0.149 0.206 N LEU 11 AZ0 CA C1 C 0 1 N N S -13.652 11.961 -50.914 2.419 -0.761 0.855 CA LEU 12 AZ0 C C2 C 0 1 N N N -14.146 13.403 -51.144 1.243 -0.729 -0.087 C LEU 13 AZ0 O O1 O 0 1 N N N -14.302 13.850 -52.291 1.364 -0.243 -1.191 O LEU 14 AZ0 CB C3 C 0 1 N N N -12.396 11.638 -51.742 2.075 0.019 2.126 CB LEU 15 AZ0 CG C4 C 0 1 N N N -11.879 10.214 -51.482 3.219 -0.117 3.133 CG LEU 16 AZ0 CD1 C5 C 0 1 N N N -11.193 9.564 -52.700 2.933 0.762 4.352 CD1 LEU 17 AZ0 CD2 C6 C 0 1 N N N -10.953 10.234 -50.287 3.339 -1.577 3.574 CD2 LEU 18 AZ0 N1 N2 N 0 1 N N N -14.416 14.117 -50.049 0.057 -1.240 0.298 N LEU 19 AZ0 CA1 C7 C 0 1 N N S -14.973 15.468 -50.128 -1.086 -1.208 -0.618 CA LEU 20 AZ0 C1 C8 C 0 1 N N N -13.907 16.499 -50.515 -2.367 -1.241 0.176 C LEU 21 AZ0 O1 O3 O 0 1 N N N -12.912 16.694 -49.798 -2.329 -1.286 1.387 O LEU 22 AZ0 CB1 C9 C 0 1 N N N -15.613 15.847 -48.796 -1.030 -2.424 -1.545 CB LEU 23 AZ0 CG1 C10 C 0 1 N N N -15.966 17.322 -48.564 0.208 -2.326 -2.439 CG LEU 24 AZ0 CD11 C11 C 0 0 N N N -17.001 17.805 -49.577 0.333 -3.599 -3.278 CD1 LEU 25 AZ0 CD21 C12 C 0 0 N N N -16.464 17.502 -47.141 0.074 -1.116 -3.366 CD2 LEU 26 AZ0 OAE O5 O 0 1 N N N -15.854 23.106 -49.717 -6.097 4.145 -1.331 OAE A1X 27 AZ0 CAD C13 C 0 1 N N N -15.535 21.989 -49.316 -5.509 3.578 -0.441 CAD A1X 28 AZ0 OAC O6 O 0 1 N N N -16.375 21.344 -48.307 -4.392 4.116 0.075 OAC A1X 29 AZ0 CAB C14 C 0 1 N N N -16.097 21.497 -46.906 -3.951 5.381 -0.486 CAB A1X 30 AZ0 CAA C15 C 0 1 N N N -17.389 21.323 -46.116 -2.673 5.834 0.223 CAA A1X 31 AZ0 CAF C16 C 0 1 N N S -14.313 21.300 -49.871 -6.028 2.267 0.090 CAF A1X 32 AZ0 OAJ O7 O 0 1 N N N -13.579 20.728 -48.785 -7.278 1.963 -0.531 OAJ A1X 33 AZ0 CAG C17 C 0 1 N N N -14.712 20.232 -50.917 -5.021 1.157 -0.220 CAG A1X 34 AZ0 CAH C18 C 0 1 N N N -13.485 19.811 -51.723 -5.480 -0.130 0.417 CAH A1X 35 AZ0 OAI O8 O 0 1 N N N -12.740 20.682 -52.180 -6.511 -0.156 1.056 OAI A1X 36 AZ0 NAK N3 N 0 1 N N N -13.254 18.488 -51.897 -4.746 -1.251 0.277 NAK A1X 37 AZ0 NAL N4 N 0 1 N N N -14.103 17.605 -51.374 -3.555 -1.220 -0.461 NAL A1X 38 AZ0 CAN C19 C 0 1 N N N -12.066 17.987 -52.607 -5.192 -2.501 0.896 CAN A1X 39 AZ0 CAO C20 C 0 1 N N N -12.312 16.907 -53.642 -6.081 -3.268 -0.086 CAO A1X 40 AZ0 CAP C21 C 0 1 N N N -13.221 17.414 -54.756 -6.445 -4.628 0.511 CAP A1X 41 AZ0 CAM C22 C 0 1 N N N -10.957 16.482 -54.203 -7.358 -2.468 -0.348 CAM A1X 42 AZ0 H21 H48 H 0 1 N N N -18.325 10.734 -49.995 7.306 -0.109 1.521 H21 PHQ 43 AZ0 H22 H49 H 0 1 N N N -18.114 11.764 -51.443 7.316 -1.423 0.320 H22 PHQ 44 AZ0 H41 H50 H 0 1 N N N -20.146 11.273 -52.632 8.365 2.022 1.042 H41 PHQ 45 AZ0 H51 H51 H 0 1 N N N -21.463 9.663 -53.970 10.105 3.205 -0.236 H51 PHQ 46 AZ0 H61 H52 H 0 1 N N N -20.917 7.246 -53.913 10.988 2.224 -2.315 H61 PHQ 47 AZ0 H71 H53 H 0 1 N N N -19.002 6.434 -52.552 10.132 0.058 -3.115 H71 PHQ 48 AZ0 H81 H54 H 0 1 N N N -17.659 8.050 -51.240 8.397 -1.129 -1.832 H81 PHQ 49 AZ0 H H1 H 0 1 N N N -14.675 10.369 -52.014 3.455 0.499 -0.503 H LEU 50 AZ0 HA H3 H 0 1 N N N -13.380 11.879 -49.851 2.649 -1.794 1.114 HA LEU 51 AZ0 HB2 H4 H 0 1 N N N -12.647 11.730 -52.809 1.932 1.071 1.879 HB2 LEU 52 AZ0 HB3 H5 H 0 1 N N N -11.606 12.344 -51.449 1.159 -0.380 2.561 HB3 LEU 53 AZ0 HG H6 H 0 1 N N N -12.757 9.584 -51.277 4.153 0.199 2.668 HG LEU 54 AZ0 HD11 H7 H 0 0 N N N -11.933 9.409 -53.499 2.000 0.445 4.818 HD11 LEU 55 AZ0 HD12 H8 H 0 0 N N N -10.392 10.224 -53.065 3.748 0.664 5.069 HD12 LEU 56 AZ0 HD13 H9 H 0 0 N N N -10.764 8.595 -52.405 2.848 1.802 4.038 HD13 LEU 57 AZ0 HD21 H10 H 0 0 N N N -9.908 10.239 -50.632 3.542 -2.204 2.706 HD21 LEU 58 AZ0 HD22 H11 H 0 0 N N N -11.146 11.137 -49.689 4.154 -1.675 4.291 HD22 LEU 59 AZ0 HD23 H12 H 0 0 N N N -11.131 9.341 -49.670 2.405 -1.894 4.039 HD23 LEU 60 AZ0 H1 H14 H 0 1 N N N -14.233 13.718 -49.151 -0.040 -1.628 1.182 H LEU 61 AZ0 HA1 H16 H 0 1 N N N -15.740 15.470 -50.916 -1.051 -0.296 -1.212 HA LEU 62 AZ0 HB21 H17 H 0 0 N N N -16.553 15.281 -48.723 -0.976 -3.334 -0.948 HB2 LEU 63 AZ0 HB31 H18 H 0 0 N N N -14.847 15.619 -48.041 -1.925 -2.449 -2.166 HB3 LEU 64 AZ0 HG1 H19 H 0 1 N N N -15.063 17.934 -48.706 1.097 -2.211 -1.818 HG LEU 65 AZ0 HD14 H20 H 0 0 N N N -17.975 17.921 -49.080 -0.556 -3.714 -3.899 HD11 LEU 66 AZ0 HD15 H21 H 0 0 N N N -16.684 18.773 -49.992 1.215 -3.530 -3.915 HD12 LEU 67 AZ0 HD16 H22 H 0 0 N N N -17.090 17.069 -50.389 0.428 -4.462 -2.618 HD13 LEU 68 AZ0 HD24 H23 H 0 0 N N N -15.606 17.546 -46.454 -0.815 -1.230 -3.987 HD21 LEU 69 AZ0 HD25 H24 H 0 0 N N N -17.039 18.437 -47.069 -0.015 -0.209 -2.768 HD22 LEU 70 AZ0 HD26 H25 H 0 0 N N N -17.109 16.653 -46.868 0.956 -1.046 -4.003 HD23 LEU 71 AZ0 HAB H27 H 0 1 N N N -15.367 20.737 -46.590 -3.751 5.257 -1.550 HAB A1X 72 AZ0 HABA H28 H 0 0 N N N -15.682 22.498 -46.719 -4.729 6.131 -0.347 HABA A1X 73 AZ0 HAA H29 H 0 1 N N N -17.159 21.281 -45.041 -2.341 6.783 -0.198 HAA A1X 74 AZ0 HAAA H30 H 0 0 N N N -18.058 22.173 -46.315 -2.872 5.958 1.287 HAAA A1X 75 AZ0 HAAB H31 H 0 0 N N N -17.882 20.389 -46.422 -1.894 5.084 0.084 HAAB A1X 76 AZ0 HAF H32 H 0 1 N N N -13.674 22.029 -50.391 -6.166 2.341 1.169 HAF A1X 77 AZ0 HOAJ H33 H 0 0 N N N -12.674 20.601 -49.046 -7.230 1.882 -1.493 HOAJ A1X 78 AZ0 HAG H34 H 0 1 N N N -15.128 19.354 -50.401 -4.949 1.022 -1.299 HAG A1X 79 AZ0 HAGA H35 H 0 0 N N N -15.465 20.655 -51.598 -4.044 1.431 0.179 HAGA A1X 80 AZ0 HNAA H37 H 0 0 N N N -15.056 17.751 -51.638 -3.585 -1.184 -1.429 HNAA A1X 81 AZ0 HAN H38 H 0 1 N N N -11.612 18.842 -53.128 -4.325 -3.110 1.152 HAN A1X 82 AZ0 HANA H39 H 0 0 N N N -11.431 17.524 -51.837 -5.758 -2.277 1.800 HANA A1X 83 AZ0 HAO H40 H 0 1 N N N -12.820 16.049 -53.177 -5.544 -3.414 -1.023 HAO A1X 84 AZ0 HAP H41 H 0 1 N N N -14.243 17.536 -54.369 -6.981 -4.482 1.449 HAP A1X 85 AZ0 HAPA H42 H 0 0 N N N -12.849 18.383 -55.120 -7.078 -5.174 -0.188 HAPA A1X 86 AZ0 HAPB H43 H 0 0 N N N -13.227 16.689 -55.583 -5.535 -5.199 0.699 HAPB A1X 87 AZ0 HAM H44 H 0 1 N N N -11.028 16.380 -55.296 -7.894 -2.321 0.589 HAM A1X 88 AZ0 HAMA H45 H 0 0 N N N -10.202 17.243 -53.954 -7.098 -1.498 -0.774 HAMA A1X 89 AZ0 HAMB H46 H 0 0 N N N -10.665 15.517 -53.763 -7.991 -3.014 -1.048 HAMB A1X 90 # 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 AZ0 N CA SING N N 1 AZ0 N H SING N N 2 AZ0 CA C SING N N 3 AZ0 CA CB SING N N 4 AZ0 CA HA SING N N 5 AZ0 C O DOUB N N 6 AZ0 CB CG SING N N 7 AZ0 CB HB2 SING N N 8 AZ0 CB HB3 SING N N 9 AZ0 CG CD1 SING N N 10 AZ0 CG CD2 SING N N 11 AZ0 CG HG SING N N 12 AZ0 CD1 HD11 SING N N 13 AZ0 CD1 HD12 SING N N 14 AZ0 CD1 HD13 SING N N 15 AZ0 CD2 HD21 SING N N 16 AZ0 CD2 HD22 SING N N 17 AZ0 CD2 HD23 SING N N 18 AZ0 N1 CA1 SING N N 19 AZ0 N1 H1 SING N N 20 AZ0 CA1 C1 SING N N 21 AZ0 CA1 CB1 SING N N 22 AZ0 CA1 HA1 SING N N 23 AZ0 C1 O1 DOUB N N 24 AZ0 CB1 CG1 SING N N 25 AZ0 CB1 HB21 SING N N 26 AZ0 CB1 HB31 SING N N 27 AZ0 CG1 CD11 SING N N 28 AZ0 CG1 CD21 SING N N 29 AZ0 CG1 HG1 SING N N 30 AZ0 CD11 HD14 SING N N 31 AZ0 CD11 HD15 SING N N 32 AZ0 CD11 HD16 SING N N 33 AZ0 CD21 HD24 SING N N 34 AZ0 CD21 HD25 SING N N 35 AZ0 CD21 HD26 SING N N 36 AZ0 OAE CAD DOUB N N 37 AZ0 CAD OAC SING N N 38 AZ0 CAD CAF SING N N 39 AZ0 OAC CAB SING N N 40 AZ0 CAB CAA SING N N 41 AZ0 CAF OAJ SING N N 42 AZ0 CAF CAG SING N N 43 AZ0 CAG CAH SING N N 44 AZ0 CAH OAI DOUB N N 45 AZ0 CAH NAK SING N N 46 AZ0 NAK NAL SING N N 47 AZ0 NAK CAN SING N N 48 AZ0 CAN CAO SING N N 49 AZ0 CAO CAP SING N N 50 AZ0 CAO CAM SING N N 51 AZ0 CAB HAB SING N N 52 AZ0 CAB HABA SING N N 53 AZ0 CAA HAA SING N N 54 AZ0 CAA HAAA SING N N 55 AZ0 CAA HAAB SING N N 56 AZ0 CAF HAF SING N N 57 AZ0 OAJ HOAJ SING N N 58 AZ0 CAG HAG SING N N 59 AZ0 CAG HAGA SING N N 60 AZ0 NAL HNAA SING N N 61 AZ0 CAN HAN SING N N 62 AZ0 CAN HANA SING N N 63 AZ0 CAO HAO SING N N 64 AZ0 CAP HAP SING N N 65 AZ0 CAP HAPA SING N N 66 AZ0 CAP HAPB SING N N 67 AZ0 CAM HAM SING N N 68 AZ0 CAM HAMA SING N N 69 AZ0 CAM HAMB SING N N 70 AZ0 C11 O11 DOUB N N 71 AZ0 C11 O2 SING N N 72 AZ0 O2 C2 SING N N 73 AZ0 C2 C3 SING N N 74 AZ0 C2 H21 SING N N 75 AZ0 C2 H22 SING N N 76 AZ0 C3 C4 DOUB Y N 77 AZ0 C3 C8 SING Y N 78 AZ0 C4 C5 SING Y N 79 AZ0 C4 H41 SING N N 80 AZ0 C5 C6 DOUB Y N 81 AZ0 C5 H51 SING N N 82 AZ0 C6 C7 SING Y N 83 AZ0 C6 H61 SING N N 84 AZ0 C7 C8 DOUB Y N 85 AZ0 C7 H71 SING N N 86 AZ0 C8 H81 SING N N 87 AZ0 N C11 SING N N 88 AZ0 C N1 SING N N 89 AZ0 C1 NAL 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 AZ0 SMILES ACDLabs 10.04 "O=C(OCC)C(O)CC(=O)N(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)CC(C)C)CC(C)C" AZ0 SMILES_CANONICAL CACTVS 3.341 "CCOC(=O)[C@@H](O)CC(=O)N(CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1" AZ0 SMILES CACTVS 3.341 "CCOC(=O)[CH](O)CC(=O)N(CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1" AZ0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCOC(=O)[C@H](CC(=O)N(CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)O" AZ0 SMILES "OpenEye OEToolkits" 1.5.0 "CCOC(=O)C(CC(=O)N(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)O" AZ0 InChI InChI 1.03 "InChI=1S/C30H48N4O8/c1-8-41-29(39)25(35)16-26(36)34(17-21(6)7)33-28(38)24(15-20(4)5)31-27(37)23(14-19(2)3)32-30(40)42-18-22-12-10-9-11-13-22/h9-13,19-21,23-25,35H,8,14-18H2,1-7H3,(H,31,37)(H,32,40)(H,33,38)/t23-,24-,25-/m0/s1" AZ0 InChIKey InChI 1.03 DDKYUZVIGXLULX-SDHOMARFSA-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 AZ0 "SYSTEMATIC NAME" ACDLabs 10.04 "ethyl (5S,8S,14S)-14-hydroxy-5,8,11-tris(2-methylpropyl)-3,6,9,12-tetraoxo-1-phenyl-2-oxa-4,7,10,11-tetraazapentadecan-15-oate" AZ0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethyl (2S)-2-hydroxy-4-[[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-phenylmethoxycarbonylamino-pentanoyl]amino]pentanoyl]amino]-(2-methylpropyl)amino]-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 AZ0 "Create component" 2009-03-18 RCSB AZ0 "Modify aromatic_flag" 2011-06-04 RCSB AZ0 "Modify descriptor" 2011-06-04 RCSB #