data_901 # _chem_comp.id 901 _chem_comp.name ;2-[(4-{2-ACETYLAMINO-2-[4-(1-CARBOXY-3-METHYLSULFANYL-PROPYLCARBAMOYL)-BUTYLCARBAMOYL]-ETHYL}-2-ETHYL-PHENYL)-OXALYL-AM INO]-BENZOIC ACID ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H40 N4 O10 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "COMPOUND 19" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-02-26 _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 672.746 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 901 _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 1NZ7 _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 901 O6 O6 O 0 1 N N N 35.796 30.042 23.443 -0.955 -3.595 7.833 O6 901 1 901 C24 C24 C 0 1 N N N 34.856 29.295 23.727 -0.639 -2.566 7.025 C24 901 2 901 O7 O7 O 0 1 N N N 33.983 29.686 24.457 -1.074 -2.528 5.893 O7 901 3 901 C8 C8 C 0 1 N N N 34.781 27.857 23.124 0.246 -1.473 7.521 C8 901 4 901 O5 O5 O 0 1 N N N 35.095 26.938 23.900 0.682 -1.511 8.653 O5 901 5 901 N4 N4 N 0 1 N N N 34.374 27.628 21.753 0.563 -0.442 6.712 N4 901 6 901 C26 C26 C 0 1 Y N N 34.352 26.320 21.199 1.389 0.577 7.175 C26 901 7 901 C27 C27 C 0 1 Y N N 33.109 25.926 20.574 0.838 1.752 7.669 C27 901 8 901 C28 C28 C 0 1 Y N N 32.929 24.668 19.978 1.659 2.762 8.128 C28 901 9 901 C29 C29 C 0 1 Y N N 33.969 23.724 19.981 3.037 2.613 8.100 C29 901 10 901 C30 C30 C 0 1 Y N N 35.205 24.041 20.575 3.602 1.455 7.613 C30 901 11 901 C25 C25 C 0 1 Y N N 35.448 25.315 21.204 2.784 0.421 7.150 C25 901 12 901 C31 C31 C 0 1 N N N 36.844 25.458 21.770 3.382 -0.820 6.628 C31 901 13 901 O9 O9 O 0 1 N N N 37.680 24.554 21.718 2.670 -1.758 6.329 O9 901 14 901 O10 O10 O 0 1 N N N 37.204 26.458 22.301 4.718 -0.916 6.483 O10 901 15 901 C2 C2 C 0 1 Y N N 33.878 28.727 20.992 0.061 -0.398 5.407 C2 901 16 901 C3 C3 C 0 1 Y N N 32.584 29.239 21.387 0.828 -0.871 4.350 C3 901 17 901 C4 C4 C 0 1 Y N N 31.914 30.338 20.778 0.329 -0.826 3.063 C4 901 18 901 C5 C5 C 0 1 Y N N 32.526 31.041 19.704 -0.933 -0.315 2.827 C5 901 19 901 C6 C6 C 0 1 Y N N 33.878 30.499 19.301 -1.702 0.151 3.877 C6 901 20 901 C1 C1 C 0 1 Y N N 34.570 29.373 19.908 -1.209 0.108 5.167 C1 901 21 901 C32 C32 C 0 1 N N N 35.942 28.875 19.446 -2.047 0.616 6.312 C32 901 22 901 C33 C33 C 0 1 N N N 37.040 29.952 19.376 -3.093 -0.436 6.685 C33 901 23 901 C7 C7 C 0 1 N N N 31.974 32.257 18.798 -1.474 -0.267 1.421 C7 901 24 901 C9 C9 C 0 1 N N S 31.195 31.467 17.648 -1.093 1.065 0.773 C9 901 25 901 N1 N1 N 0 1 N N N 31.201 32.280 16.448 -1.661 2.167 1.553 N1 901 26 901 C10 C10 C 0 1 N N N 31.117 33.325 15.615 -2.995 2.257 1.720 C10 901 27 901 O4 O4 O 0 1 N N N 31.557 32.962 14.423 -3.726 1.424 1.225 O4 901 28 901 C23 C23 C 0 1 N N N 30.881 34.729 15.967 -3.580 3.390 2.522 C23 901 29 901 C11 C11 C 0 1 N N N 29.978 30.591 17.960 -1.633 1.113 -0.632 C11 901 30 901 O8 O8 O 0 1 N N N 30.382 29.408 17.886 -2.741 1.561 -0.841 O8 901 31 901 N2 N2 N 0 1 N N N 28.794 31.060 18.114 -0.886 0.659 -1.657 N2 901 32 901 C12 C12 C 0 1 N N N 27.664 30.203 18.251 -1.411 0.706 -3.024 C12 901 33 901 C13 C13 C 0 1 N N N 26.754 30.736 19.363 -0.372 0.134 -3.990 C13 901 34 901 C15 C15 C 0 1 N N N 27.404 30.685 20.775 -0.921 0.183 -5.417 C15 901 35 901 C14 C14 C 0 1 N N N 26.499 31.210 21.914 0.118 -0.388 -6.383 C14 901 36 901 C16 C16 C 0 1 N N N 25.358 30.231 22.282 -0.422 -0.340 -7.789 C16 901 37 901 O1 O1 O 0 1 N N N 25.327 29.048 22.616 -1.529 0.107 -7.998 O1 901 38 901 N3 N3 N 0 1 N N N 24.271 31.036 22.128 0.325 -0.794 -8.815 N3 901 39 901 C17 C17 C 0 1 N N S 22.893 30.533 22.265 -0.200 -0.747 -10.181 C17 901 40 901 C22 C22 C 0 1 N N N 22.624 29.433 21.209 -0.936 -2.028 -10.481 C22 901 41 901 O2 O2 O 0 1 N N N 22.105 28.374 21.552 -1.863 -2.025 -11.256 O2 901 42 901 O3 O3 O 0 1 N N N 22.942 29.608 20.056 -0.562 -3.172 -9.886 O3 901 43 901 C18 C18 C 0 1 N N N 21.907 31.701 22.081 0.957 -0.582 -11.168 C18 901 44 901 C34 C34 C 0 1 N N N 21.988 32.760 23.193 1.705 0.717 -10.864 C34 901 45 901 S1 S1 S 0 1 N N N 21.065 32.289 24.674 3.077 0.912 -12.033 S1 901 46 901 C35 C35 C 0 1 N N N 19.641 31.721 25.058 3.763 2.488 -11.453 C35 901 47 901 HO6 HO6 H 0 1 N N N 36.485 29.733 22.866 -1.529 -4.303 7.511 HO6 901 48 901 H27 H27 H 0 1 N N N 32.253 26.621 20.550 -0.234 1.876 7.694 H27 901 49 901 H28 H28 H 0 1 N N N 31.964 24.419 19.504 1.226 3.674 8.511 H28 901 50 901 H29 H29 H 0 1 N N N 33.815 22.735 19.517 3.671 3.410 8.461 H29 901 51 901 H30 H30 H 0 1 N N N 35.998 23.275 20.547 4.676 1.344 7.593 H30 901 52 901 H10 H10 H 0 1 N N N 38.080 26.547 22.656 5.105 -1.702 6.074 H10 901 53 901 H3 H3 H 0 1 N N N 32.062 28.748 22.226 1.814 -1.270 4.533 H3 901 54 901 H4 H4 H 0 1 N N N 30.918 30.645 21.139 0.927 -1.189 2.240 H4 901 55 901 H6 H6 H 0 1 N N N 34.421 30.979 18.469 -2.688 0.548 3.690 H6 901 56 901 H321 1H32 H 0 0 N N N 36.277 28.025 20.086 -2.548 1.537 6.014 H321 901 57 901 H322 2H32 H 0 0 N N N 35.850 28.355 18.463 -1.407 0.812 7.172 H322 901 58 901 H331 1H33 H 0 0 N N N 38.039 29.589 19.039 -3.703 -0.066 7.509 H331 901 59 901 H332 2H33 H 0 0 N N N 36.704 30.801 18.736 -3.731 -0.635 5.823 H332 901 60 901 H333 3H33 H 0 0 N N N 37.131 30.471 20.358 -2.592 -1.355 6.987 H333 901 61 901 H71 1H7 H 0 1 N N N 31.371 33.021 19.342 -2.560 -0.361 1.445 H71 901 62 901 H72 2H7 H 0 1 N N N 32.749 32.975 18.441 -1.051 -1.087 0.841 H72 901 63 901 H9 H9 H 0 1 N N N 31.779 30.535 17.463 -0.007 1.159 0.748 H9 901 64 901 HN1 HN1 H 0 1 N N N 31.408 31.746 15.603 -1.077 2.833 1.949 HN1 901 65 901 H231 1H23 H 0 0 N N N 30.811 35.599 15.273 -4.666 3.296 2.547 H231 901 66 901 H232 2H23 H 0 0 N N N 29.941 34.740 16.566 -3.189 3.356 3.539 H232 901 67 901 H233 3H23 H 0 0 N N N 31.667 34.993 16.711 -3.308 4.340 2.061 H233 901 68 901 HN2 HN2 H 0 1 N N N 28.752 32.079 18.127 -0.000 0.301 -1.490 HN2 901 69 901 H121 1H12 H 0 0 N N N 27.118 30.066 17.288 -1.629 1.739 -3.294 H121 901 70 901 H122 2H12 H 0 0 N N N 27.957 29.140 18.418 -2.325 0.115 -3.082 H122 901 71 901 H131 1H13 H 0 0 N N N 26.405 31.768 19.126 -0.154 -0.899 -3.720 H131 901 72 901 H132 2H13 H 0 0 N N N 25.774 30.203 19.360 0.541 0.725 -3.932 H132 901 73 901 H151 1H15 H 0 0 N N N 27.757 29.652 21.003 -1.138 1.216 -5.688 H151 901 74 901 H152 2H15 H 0 0 N N N 28.379 31.224 20.773 -1.835 -0.407 -5.476 H152 901 75 901 H141 1H14 H 0 0 N N N 27.103 31.472 22.813 0.336 -1.422 -6.113 H141 901 76 901 H142 2H14 H 0 0 N N N 26.093 32.218 21.666 1.032 0.202 -6.325 H142 901 77 901 HN3 HN3 H 0 1 N N N 24.487 32.009 21.911 1.211 -1.152 -8.648 HN3 901 78 901 H17 H17 H 0 1 N N N 22.755 30.091 23.279 -0.883 0.095 -10.279 H17 901 79 901 HO3 HO3 H 0 1 N N N 22.777 28.933 19.408 -1.034 -3.993 -10.078 HO3 901 80 901 H181 1H18 H 0 0 N N N 22.038 32.172 21.079 0.566 -0.548 -12.184 H181 901 81 901 H182 2H18 H 0 0 N N N 20.863 31.321 21.974 1.641 -1.426 -11.070 H182 901 82 901 H341 1H34 H 0 0 N N N 23.048 32.998 23.441 2.096 0.682 -9.847 H341 901 83 901 H342 2H34 H 0 0 N N N 21.661 33.758 22.819 1.021 1.560 -10.961 H342 901 84 901 H351 1H35 H 0 0 N N N 19.071 31.430 25.971 4.622 2.759 -12.067 H351 901 85 901 H352 2H35 H 0 0 N N N 18.955 32.456 24.576 3.003 3.265 -11.528 H352 901 86 901 H353 3H35 H 0 0 N N N 19.580 30.796 24.437 4.077 2.387 -10.414 H353 901 87 # # 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 901 O6 C24 SING N N 1 901 O6 HO6 SING N N 2 901 C24 O7 DOUB N N 3 901 C24 C8 SING N N 4 901 C8 O5 DOUB N N 5 901 C8 N4 SING N N 6 901 N4 C26 SING N N 7 901 N4 C2 SING N N 8 901 C26 C27 DOUB Y N 9 901 C26 C25 SING Y N 10 901 C27 C28 SING Y N 11 901 C27 H27 SING N N 12 901 C28 C29 DOUB Y N 13 901 C28 H28 SING N N 14 901 C29 C30 SING Y N 15 901 C29 H29 SING N N 16 901 C30 C25 DOUB Y N 17 901 C30 H30 SING N N 18 901 C25 C31 SING N N 19 901 C31 O9 DOUB N N 20 901 C31 O10 SING N N 21 901 O10 H10 SING N N 22 901 C2 C3 DOUB Y N 23 901 C2 C1 SING Y N 24 901 C3 C4 SING Y N 25 901 C3 H3 SING N N 26 901 C4 C5 DOUB Y N 27 901 C4 H4 SING N N 28 901 C5 C6 SING Y N 29 901 C5 C7 SING N N 30 901 C6 C1 DOUB Y N 31 901 C6 H6 SING N N 32 901 C1 C32 SING N N 33 901 C32 C33 SING N N 34 901 C32 H321 SING N N 35 901 C32 H322 SING N N 36 901 C33 H331 SING N N 37 901 C33 H332 SING N N 38 901 C33 H333 SING N N 39 901 C7 C9 SING N N 40 901 C7 H71 SING N N 41 901 C7 H72 SING N N 42 901 C9 N1 SING N N 43 901 C9 C11 SING N N 44 901 C9 H9 SING N N 45 901 N1 C10 SING N N 46 901 N1 HN1 SING N N 47 901 C10 O4 DOUB N N 48 901 C10 C23 SING N N 49 901 C23 H231 SING N N 50 901 C23 H232 SING N N 51 901 C23 H233 SING N N 52 901 C11 O8 DOUB N N 53 901 C11 N2 SING N N 54 901 N2 C12 SING N N 55 901 N2 HN2 SING N N 56 901 C12 C13 SING N N 57 901 C12 H121 SING N N 58 901 C12 H122 SING N N 59 901 C13 C15 SING N N 60 901 C13 H131 SING N N 61 901 C13 H132 SING N N 62 901 C15 C14 SING N N 63 901 C15 H151 SING N N 64 901 C15 H152 SING N N 65 901 C14 C16 SING N N 66 901 C14 H141 SING N N 67 901 C14 H142 SING N N 68 901 C16 O1 DOUB N N 69 901 C16 N3 SING N N 70 901 N3 C17 SING N N 71 901 N3 HN3 SING N N 72 901 C17 C22 SING N N 73 901 C17 C18 SING N N 74 901 C17 H17 SING N N 75 901 C22 O2 DOUB N N 76 901 C22 O3 SING N N 77 901 O3 HO3 SING N N 78 901 C18 C34 SING N N 79 901 C18 H181 SING N N 80 901 C18 H182 SING N N 81 901 C34 S1 SING N N 82 901 C34 H341 SING N N 83 901 C34 H342 SING N N 84 901 S1 C35 SING N N 85 901 C35 H351 SING N N 86 901 C35 H352 SING N N 87 901 C35 H353 SING N N 88 # # 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 901 SMILES ACDLabs 10.04 "O=C(N(c1ccccc1C(=O)O)c2ccc(cc2CC)CC(C(=O)NCCCCC(=O)NC(C(=O)O)CCSC)NC(=O)C)C(=O)O" 901 SMILES_CANONICAL CACTVS 3.341 "CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCSC)C(O)=O)ccc1N(C(=O)C(O)=O)c2ccccc2C(O)=O" 901 SMILES CACTVS 3.341 "CCc1cc(C[CH](NC(C)=O)C(=O)NCCCCC(=O)N[CH](CCSC)C(O)=O)ccc1N(C(=O)C(O)=O)c2ccccc2C(O)=O" 901 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCc1cc(ccc1N(c2ccccc2C(=O)O)C(=O)C(=O)O)C[C@@H](C(=O)NCCCCC(=O)N[C@@H](CCSC)C(=O)O)NC(=O)C" 901 SMILES "OpenEye OEToolkits" 1.5.0 "CCc1cc(ccc1N(c2ccccc2C(=O)O)C(=O)C(=O)O)CC(C(=O)NCCCCC(=O)NC(CCSC)C(=O)O)NC(=O)C" 901 InChI InChI 1.03 "InChI=1S/C32H40N4O10S/c1-4-21-17-20(12-13-25(21)36(29(40)32(45)46)26-10-6-5-9-22(26)30(41)42)18-24(34-19(2)37)28(39)33-15-8-7-11-27(38)35-23(31(43)44)14-16-47-3/h5-6,9-10,12-13,17,23-24H,4,7-8,11,14-16,18H2,1-3H3,(H,33,39)(H,34,37)(H,35,38)(H,41,42)(H,43,44)(H,45,46)/t23-,24-/m0/s1" 901 InChIKey InChI 1.03 JYWLVKREVMTEJA-ZEQRLZLVSA-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 901 "SYSTEMATIC NAME" ACDLabs 10.04 "2-[(4-{(2S)-2-(acetylamino)-3-[(5-{[(1S)-1-carboxy-3-(methylsulfanyl)propyl]amino}-5-oxopentyl)amino]-3-oxopropyl}-2-ethylphenyl)(carboxycarbonyl)amino]benzoic acid" 901 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[4-[(2S)-2-acetamido-3-[[5-[[(2S)-1-hydroxy-4-methylsulfanyl-1-oxo-butan-2-yl]amino]-5-oxo-pentyl]amino]-3-oxo-propyl]-2-ethyl-phenyl]-(carboxycarbonyl)amino]benzoic 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 901 "Create component" 2003-02-26 RCSB 901 "Modify descriptor" 2011-06-04 RCSB 901 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 901 _pdbx_chem_comp_synonyms.name "COMPOUND 19" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##