data_821 # _chem_comp.id 821 _chem_comp.name ;[4-((1Z)-2-(ACETYLAMINO)-3-{[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-YL]AMINO}-3-OXOPROP-1-ENYL)-2-FORMYLPHENYL]ACET IC ACID ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H33 N3 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms RU82129 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-06-20 _chem_comp.pdbx_modified_date 2020-06-17 _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 567.632 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 821 _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 1O43 _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 821 C1 C1 C 0 1 N N N 19.109 24.653 20.979 1.669 -0.752 -3.077 C1 821 1 821 C2 C2 C 0 1 N N N 19.874 25.229 21.962 1.515 -0.557 -1.748 C2 821 2 821 N3 N3 N 0 1 N N N 20.199 26.722 22.111 0.318 -0.030 -1.252 N3 821 3 821 C4 C4 C 0 1 N N N 19.453 27.436 22.961 -0.424 -0.745 -0.384 C4 821 4 821 C5 C5 C 0 1 N N N 19.914 28.858 23.291 -1.650 -0.132 0.241 C5 821 5 821 O9 O9 O 0 1 N N N 18.505 26.925 23.544 -0.106 -1.882 -0.107 O9 821 6 821 C10 C10 C 0 1 N N N 20.489 24.321 23.046 2.606 -0.899 -0.824 C10 821 7 821 O11 O11 O 0 1 N N N 21.583 24.680 23.515 3.606 -1.451 -1.241 O11 821 8 821 N12 N12 N 0 1 N N N 19.798 23.200 23.484 2.498 -0.601 0.485 N12 821 9 821 C14 C14 C 0 1 N N S 20.376 22.338 24.469 3.630 -0.833 1.385 C14 821 10 821 C15 C15 C 0 1 N N N 19.239 21.516 25.013 4.852 -0.061 0.884 C15 821 11 821 C16 C16 C 0 1 N N N 19.540 20.779 26.291 4.435 1.256 0.255 C16 821 12 821 C19 C19 C 0 1 N N N 20.660 19.732 26.169 3.845 2.246 1.243 C19 821 13 821 C22 C22 C 0 1 N N N 22.026 20.350 25.896 2.505 1.745 1.784 C22 821 14 821 C25 C25 C 0 1 N N N 21.471 21.538 23.690 3.284 -0.343 2.776 C25 821 15 821 N26 N26 N 0 1 N N N 22.277 20.658 24.465 2.761 0.875 2.943 N26 821 16 821 O29 O29 O 0 1 N N N 21.596 21.665 22.453 3.485 -1.052 3.739 O29 821 17 821 C30 C30 C 0 1 N N N 23.341 19.777 23.819 2.437 1.347 4.292 C30 821 18 821 C31 C31 C 0 1 Y N N 22.789 18.419 23.506 1.021 0.961 4.633 C31 821 19 821 C34 C34 C 0 1 Y N N 23.284 17.204 24.041 -0.017 1.825 4.337 C34 821 20 821 C35 C35 C 0 1 Y N N 22.573 15.995 23.751 -1.317 1.475 4.642 C35 821 21 821 C36 C36 C 0 1 Y N N 21.392 15.976 22.945 -1.580 0.254 5.259 C36 821 22 821 C37 C37 C 0 1 Y N N 20.881 17.185 22.466 -0.529 -0.609 5.560 C37 821 23 821 C38 C38 C 0 1 Y N N 21.589 18.393 22.728 0.765 -0.251 5.245 C38 821 24 821 C43 C43 C 0 1 Y N N 20.701 14.703 22.522 -2.975 -0.125 5.594 C43 821 25 821 C44 C44 C 0 1 Y N N 21.436 13.452 22.465 -3.407 -1.436 5.409 C44 821 26 821 C45 C45 C 0 1 Y N N 20.697 12.236 22.256 -4.703 -1.785 5.728 C45 821 27 821 C46 C46 C 0 1 Y N N 19.309 12.272 22.105 -5.577 -0.833 6.220 C46 821 28 821 C47 C47 C 0 1 Y N N 18.608 13.509 22.031 -5.156 0.472 6.400 C47 821 29 821 C48 C48 C 0 1 Y N N 19.291 14.711 22.237 -3.860 0.830 6.090 C48 821 30 821 C56 C56 C 0 1 Y N N 18.512 25.444 19.881 0.513 -0.621 -3.979 C56 821 31 821 C57 C57 C 0 1 Y N N 19.000 26.746 19.520 -0.777 -0.498 -3.451 C57 821 32 821 C58 C58 C 0 1 Y N N 18.438 27.495 18.429 -1.863 -0.376 -4.295 C58 821 33 821 C59 C59 C 0 1 Y N N 17.356 26.921 17.661 -1.685 -0.373 -5.665 C59 821 34 821 C60 C60 C 0 1 Y N N 16.885 25.581 18.005 -0.401 -0.494 -6.208 C60 821 35 821 C61 C61 C 0 1 Y N N 17.450 24.908 19.115 0.701 -0.614 -5.361 C61 821 36 821 C65 C65 C 0 1 N N N 16.706 27.846 16.603 -2.877 -0.239 -6.577 C65 821 37 821 C66 C66 C 0 1 N N N 15.403 28.560 17.265 -3.132 1.218 -6.860 C66 821 38 821 O69 O69 O 0 1 N N N 14.565 29.027 16.549 -4.151 1.580 -7.655 O69 821 39 821 O70 O70 O 0 1 N N N 15.224 28.586 18.643 -2.418 2.062 -6.371 O70 821 40 821 C71 C71 C 0 1 N N N 16.055 24.715 17.188 -0.214 -0.490 -7.668 C71 821 41 821 O72 O72 O 0 1 N N N 16.615 24.200 16.084 0.898 -0.595 -8.137 O72 821 42 821 H1 H1 H 0 1 N N N 18.974 23.562 21.070 2.640 -1.004 -3.477 H1 821 43 821 H3 H3 H 0 1 N N N 20.928 27.252 21.633 0.022 0.849 -1.533 H3 821 44 821 H51 1H5 H 0 1 N N N 19.292 29.453 23.999 -2.117 -0.855 0.910 H51 821 45 821 H52 2H5 H 0 1 N N N 20.965 28.826 23.661 -1.364 0.754 0.807 H52 821 46 821 H53 3H5 H 0 1 N N N 20.042 29.431 22.343 -2.356 0.148 -0.540 H53 821 47 821 H12 H12 H 0 1 N N N 18.877 23.012 23.087 1.670 -0.233 0.832 H12 821 48 821 H14 H14 H 0 1 N N N 20.864 22.822 25.346 3.859 -1.899 1.419 H14 821 49 821 H151 1H15 H 0 0 N N N 18.331 22.151 25.139 5.377 -0.662 0.142 H151 821 50 821 H152 2H15 H 0 0 N N N 18.872 20.805 24.236 5.521 0.137 1.722 H152 821 51 821 H161 1H16 H 0 0 N N N 19.767 21.498 27.111 3.694 1.053 -0.517 H161 821 52 821 H162 2H16 H 0 0 N N N 18.613 20.312 26.699 5.308 1.709 -0.213 H162 821 53 821 H191 1H19 H 0 0 N N N 20.692 19.077 27.070 3.695 3.203 0.743 H191 821 54 821 H192 2H19 H 0 0 N N N 20.407 18.967 25.397 4.539 2.381 2.072 H192 821 55 821 H221 1H22 H 0 0 N N N 22.176 21.259 26.523 1.987 1.179 1.010 H221 821 56 821 H222 2H22 H 0 0 N N N 22.836 19.702 26.304 1.894 2.593 2.091 H222 821 57 821 H301 1H30 H 0 0 N N N 23.784 20.259 22.917 3.120 0.892 5.010 H301 821 58 821 H302 2H30 H 0 0 N N N 24.260 19.714 24.445 2.538 2.431 4.332 H302 821 59 821 H34 H34 H 0 1 N N N 24.194 17.199 24.663 0.187 2.771 3.858 H34 821 60 821 H35 H35 H 0 1 N N N 22.948 15.043 24.163 -2.128 2.148 4.406 H35 821 61 821 H37 H37 H 0 1 N N N 19.938 17.185 21.893 -0.728 -1.557 6.037 H37 821 62 821 H38 H38 H 0 1 N N N 21.195 19.337 22.315 1.581 -0.920 5.477 H38 821 63 821 H44 H44 H 0 1 N N N 22.532 13.426 22.578 -2.725 -2.181 5.025 H44 821 64 821 H45 H45 H 0 1 N N N 21.204 11.257 22.210 -5.038 -2.803 5.590 H45 821 65 821 H46 H46 H 0 1 N N N 18.762 11.316 22.043 -6.593 -1.109 6.464 H46 821 66 821 H47 H47 H 0 1 N N N 17.527 13.536 21.812 -5.843 1.211 6.785 H47 821 67 821 H48 H48 H 0 1 N N N 18.723 15.655 22.175 -3.532 1.849 6.232 H48 821 68 821 H57 H57 H 0 1 N N N 19.831 27.183 20.097 -0.924 -0.500 -2.382 H57 821 69 821 H58 H58 H 0 1 N N N 18.831 28.496 18.184 -2.856 -0.282 -3.882 H58 821 70 821 H61 H61 H 0 1 N N N 17.044 23.921 19.395 1.695 -0.707 -5.774 H61 821 71 821 H651 1H65 H 0 0 N N N 17.427 28.583 16.179 -2.679 -0.762 -7.513 H651 821 72 821 H652 2H65 H 0 0 N N N 16.463 27.307 15.657 -3.753 -0.674 -6.096 H652 821 73 821 H69 H69 H 0 1 N N N 13.804 29.444 16.935 -4.315 2.515 -7.836 H69 821 74 821 H71 H71 H 0 1 N N N 15.006 24.450 17.404 -1.068 -0.394 -8.321 H71 821 75 # # 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 821 C1 C2 DOUB N Z 1 821 C1 C56 SING N N 2 821 C1 H1 SING N N 3 821 C2 N3 SING N N 4 821 C2 C10 SING N N 5 821 N3 C4 SING N N 6 821 N3 H3 SING N N 7 821 C4 C5 SING N N 8 821 C4 O9 DOUB N N 9 821 C5 H51 SING N N 10 821 C5 H52 SING N N 11 821 C5 H53 SING N N 12 821 C10 O11 DOUB N N 13 821 C10 N12 SING N N 14 821 N12 C14 SING N N 15 821 N12 H12 SING N N 16 821 C14 C15 SING N N 17 821 C14 C25 SING N N 18 821 C14 H14 SING N N 19 821 C15 C16 SING N N 20 821 C15 H151 SING N N 21 821 C15 H152 SING N N 22 821 C16 C19 SING N N 23 821 C16 H161 SING N N 24 821 C16 H162 SING N N 25 821 C19 C22 SING N N 26 821 C19 H191 SING N N 27 821 C19 H192 SING N N 28 821 C22 N26 SING N N 29 821 C22 H221 SING N N 30 821 C22 H222 SING N N 31 821 C25 N26 SING N N 32 821 C25 O29 DOUB N N 33 821 N26 C30 SING N N 34 821 C30 C31 SING N N 35 821 C30 H301 SING N N 36 821 C30 H302 SING N N 37 821 C31 C34 SING Y N 38 821 C31 C38 DOUB Y N 39 821 C34 C35 DOUB Y N 40 821 C34 H34 SING N N 41 821 C35 C36 SING Y N 42 821 C35 H35 SING N N 43 821 C36 C37 DOUB Y N 44 821 C36 C43 SING Y N 45 821 C37 C38 SING Y N 46 821 C37 H37 SING N N 47 821 C38 H38 SING N N 48 821 C43 C44 SING Y N 49 821 C43 C48 DOUB Y N 50 821 C44 C45 DOUB Y N 51 821 C44 H44 SING N N 52 821 C45 C46 SING Y N 53 821 C45 H45 SING N N 54 821 C46 C47 DOUB Y N 55 821 C46 H46 SING N N 56 821 C47 C48 SING Y N 57 821 C47 H47 SING N N 58 821 C48 H48 SING N N 59 821 C56 C57 DOUB Y N 60 821 C56 C61 SING Y N 61 821 C57 C58 SING Y N 62 821 C57 H57 SING N N 63 821 C58 C59 DOUB Y N 64 821 C58 H58 SING N N 65 821 C59 C60 SING Y N 66 821 C59 C65 SING N N 67 821 C60 C61 DOUB Y N 68 821 C60 C71 SING N N 69 821 C61 H61 SING N N 70 821 C65 C66 SING N N 71 821 C65 H651 SING N N 72 821 C65 H652 SING N N 73 821 C66 O69 SING N N 74 821 C66 O70 DOUB N N 75 821 O69 H69 SING N N 76 821 C71 O72 DOUB N N 77 821 C71 H71 SING N N 78 # # 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 821 SMILES ACDLabs 10.04 "O=C(O)Cc1ccc(cc1C=O)\C=C(/NC(=O)C)C(=O)NC4C(=O)N(Cc3ccc(c2ccccc2)cc3)CCCC4" 821 SMILES_CANONICAL CACTVS 3.341 "CC(=O)N\C(=C/c1ccc(CC(O)=O)c(C=O)c1)C(=O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O" 821 SMILES CACTVS 3.341 "CC(=O)NC(=Cc1ccc(CC(O)=O)c(C=O)c1)C(=O)N[CH]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O" 821 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N/C(=C\c1ccc(c(c1)C=O)CC(=O)O)/C(=O)N[C@H]2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4" 821 SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NC(=Cc1ccc(c(c1)C=O)CC(=O)O)C(=O)NC2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4" 821 InChI InChI 1.03 "InChI=1S/C33H33N3O6/c1-22(38)34-30(18-24-12-15-27(19-31(39)40)28(17-24)21-37)32(41)35-29-9-5-6-16-36(33(29)42)20-23-10-13-26(14-11-23)25-7-3-2-4-8-25/h2-4,7-8,10-15,17-18,21,29H,5-6,9,16,19-20H2,1H3,(H,34,38)(H,35,41)(H,39,40)/b30-18-/t29-/m0/s1" 821 InChIKey InChI 1.03 NKMPOVPTYDXGEC-MNRBYUMSSA-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 821 "SYSTEMATIC NAME" ACDLabs 10.04 "{4-[(1Z)-2-(acetylamino)-3-{[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]amino}-3-oxoprop-1-en-1-yl]-2-formylphenyl}acetic acid" 821 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[4-[(Z)-2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]prop-1-enyl]-2-methanoyl-phenyl]ethanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 821 "Create component" 2003-06-20 RCSB 821 "Modify aromatic_flag" 2011-06-04 RCSB 821 "Modify descriptor" 2011-06-04 RCSB 821 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 821 _pdbx_chem_comp_synonyms.name RU82129 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##