data_941 # _chem_comp.id 941 _chem_comp.name "2-(4-{2-TERT-BUTOXYCARBONYLAMINO-2-[4-(3-HYDROXY-2-METHOXYCARBONYL-PHENOXY)-BUTYLCARBAMOYL]-ETHYL}-PHENOXY)-MALONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H36 N2 O12" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "COMPOUND 15" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-07-22 _chem_comp.pdbx_modified_date 2021-03-01 _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 604.602 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 941 _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 1PYN _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 941 C1 C1 C 0 1 Y N N 34.463 29.788 19.757 -5.881 -0.163 0.146 C1 941 1 941 C2 C2 C 0 1 Y N N 33.786 29.107 20.876 -5.954 -1.458 0.637 C2 941 2 941 C3 C3 C 0 1 Y N N 32.421 29.412 21.126 -4.794 -2.201 0.804 C3 941 3 941 C4 C4 C 0 1 Y N N 31.708 30.350 20.319 -3.570 -1.650 0.478 C4 941 4 941 C5 C5 C 0 1 Y N N 32.357 31.012 19.229 -3.499 -0.357 -0.006 C5 941 5 941 C6 C6 C 0 1 Y N N 33.746 30.721 18.957 -4.654 0.385 -0.174 C6 941 6 941 C9 C9 C 0 1 N N S 31.142 31.354 16.983 -1.582 0.949 0.872 C9 941 7 941 N1 N1 N 0 1 N N N 30.384 32.359 16.250 -2.435 2.085 1.230 N1 941 8 941 C10 C10 C 0 1 N N N 30.374 32.609 14.936 -2.636 3.082 0.345 C10 941 9 941 C11 C11 C 0 1 N N N 30.456 29.966 17.205 -0.193 1.443 0.559 C11 941 10 941 N2 N2 N 0 1 N N N 29.149 30.025 17.495 0.850 0.590 0.599 N2 941 11 941 C12 C12 C 0 1 N N N 28.295 28.848 17.778 2.200 1.070 0.294 C12 941 12 941 C13 C13 C 0 1 N N N 27.169 29.310 18.745 3.192 -0.089 0.410 C13 941 13 941 C14 C14 C 0 1 N N N 26.618 30.792 20.765 5.593 -0.748 0.209 C14 941 14 941 C15 C15 C 0 1 N N N 27.688 30.315 19.811 4.602 0.412 0.093 C15 941 15 941 O1 O1 O 0 1 N N N 26.216 29.698 21.598 6.910 -0.279 -0.088 O1 941 16 941 O4 O4 O 0 1 N N N 31.065 31.961 14.193 -2.109 3.039 -0.749 O4 941 17 941 O9 O9 O 0 1 N N N 29.556 33.592 14.516 -3.420 4.126 0.674 O9 941 18 941 C8 C8 C 0 1 N N N 35.643 27.665 21.750 -7.784 -2.365 -0.280 C8 941 19 941 O8 O8 O 0 1 N N N 31.130 28.918 17.136 -0.014 2.607 0.271 O8 941 20 941 C7 C7 C 0 1 N N N 31.570 31.991 18.361 -2.162 0.243 -0.356 C7 941 21 941 C16 C16 C 0 1 N N N 36.683 28.728 22.195 -7.509 -3.818 -0.571 C16 941 22 941 C24 C24 C 0 1 N N N 35.644 26.429 22.674 -9.271 -2.146 -0.175 C24 941 23 941 O6 O6 O 0 1 N N N 34.940 26.274 23.617 -10.066 -2.424 -1.220 O6 941 24 941 O7 O7 O 0 1 N N N 36.559 25.491 22.307 -9.748 -1.721 0.851 O7 941 25 941 C32 C32 C 0 1 Y N N 24.913 29.680 22.184 7.741 -1.345 0.031 C32 941 26 941 C33 C33 C 0 1 Y N N 24.157 30.905 22.499 7.235 -2.586 0.383 C33 941 27 941 C34 C34 C 0 1 Y N N 22.856 30.833 23.090 8.079 -3.673 0.505 C34 941 28 941 C35 C35 C 0 1 Y N N 22.277 29.556 23.380 9.436 -3.538 0.271 C35 941 29 941 C36 C36 C 0 1 Y N N 22.985 28.349 23.085 9.963 -2.309 -0.088 C36 941 30 941 C37 C37 C 0 1 Y N N 24.306 28.389 22.487 9.115 -1.198 -0.214 C37 941 31 941 C38 C38 C 0 1 N N N 25.003 27.099 22.203 9.663 0.113 -0.595 C38 941 32 941 O11 O11 O 0 1 N N N 25.285 26.334 23.106 9.738 0.423 -1.768 O11 941 33 941 O12 O12 O 0 1 N N N 25.280 26.854 20.901 10.083 0.970 0.356 O12 941 34 941 C39 C39 C 0 1 N N N 25.950 25.626 20.481 10.624 2.264 -0.020 C39 941 35 941 O13 O13 O 0 1 N N N 22.348 27.175 23.401 11.294 -2.179 -0.316 O13 941 36 941 O3 O3 O 0 1 N N N 36.436 29.697 22.833 -6.925 -4.496 0.240 O3 941 37 941 O5 O5 O 0 1 N N N 37.935 28.439 21.761 -7.914 -4.358 -1.731 O5 941 38 941 O2 O2 O 0 1 N N N 34.290 28.163 21.774 -7.160 -1.999 0.952 O2 941 39 941 C41 C41 C 0 1 N N N 28.352 33.433 13.620 -3.635 5.201 -0.279 C41 941 40 941 C42 C42 C 0 1 N N N 27.608 32.083 13.908 -4.283 4.637 -1.545 C42 941 41 941 C43 C43 C 0 1 N N N 28.800 33.454 12.141 -4.557 6.253 0.340 C43 941 42 941 C44 C44 C 0 1 N N N 27.319 34.576 13.860 -2.294 5.844 -0.635 C44 941 43 941 H1 H1 H 0 1 N N N 35.522 29.597 19.515 -6.782 0.417 0.015 H1 941 44 941 H3 H3 H 0 1 N N N 31.905 28.911 21.962 -4.848 -3.209 1.187 H3 941 45 941 H4 H4 H 0 1 N N N 30.649 30.565 20.539 -2.666 -2.228 0.608 H4 941 46 941 H6 H6 H 0 1 N N N 34.268 31.220 18.124 -4.596 1.393 -0.556 H6 941 47 941 H9 H9 H 0 1 N N N 32.011 31.093 16.335 -1.540 0.250 1.707 H9 941 48 941 HN1 HN1 H 0 1 N N N 29.754 32.995 16.739 -2.856 2.120 2.103 HN1 941 49 941 HN2 HN2 H 0 1 N N N 28.798 30.983 17.500 0.706 -0.341 0.829 HN2 941 50 941 H121 1H12 H 0 0 N N N 28.871 27.976 18.167 2.474 1.855 0.999 H121 941 51 941 H122 2H12 H 0 0 N N N 27.903 28.363 16.854 2.224 1.468 -0.720 H122 941 52 941 H131 1H13 H 0 0 N N N 26.665 28.438 19.224 2.917 -0.874 -0.295 H131 941 53 941 H132 2H13 H 0 0 N N N 26.302 29.729 18.184 3.168 -0.488 1.425 H132 941 54 941 H141 1H14 H 0 0 N N N 25.756 31.262 20.236 5.319 -1.532 -0.496 H141 941 55 941 H142 2H14 H 0 0 N N N 26.941 31.680 21.357 5.569 -1.146 1.223 H142 941 56 941 H151 1H15 H 0 0 N N N 28.195 31.180 19.323 4.876 1.197 0.798 H151 941 57 941 H152 2H15 H 0 0 N N N 28.551 29.885 20.371 4.626 0.810 -0.922 H152 941 58 941 H8 H8 H 0 1 N N N 35.951 27.401 20.711 -7.383 -1.751 -1.087 H8 941 59 941 H71 1H7 H 0 1 N N N 32.136 32.940 18.209 -2.287 0.964 -1.164 H71 941 60 941 H72 2H7 H 0 1 N N N 30.688 32.397 18.909 -1.482 -0.546 -0.676 H72 941 61 941 HO6 HO6 H 0 1 N N N 34.941 25.513 24.186 -11.020 -2.283 -1.152 HO6 941 62 941 H33 H33 H 0 1 N N N 24.576 31.903 22.287 6.177 -2.703 0.568 H33 941 63 941 H34 H34 H 0 1 N N N 22.302 31.758 23.321 7.677 -4.636 0.784 H34 941 64 941 H35 H35 H 0 1 N N N 21.274 29.501 23.836 10.086 -4.395 0.369 H35 941 65 941 H391 1H39 H 0 0 N N N 25.364 24.763 20.875 11.501 2.121 -0.651 H391 941 66 941 H392 2H39 H 0 0 N N N 26.178 25.424 19.408 9.869 2.828 -0.568 H392 941 67 941 H393 3H39 H 0 0 N N N 26.902 25.541 21.056 10.908 2.814 0.878 H393 941 68 941 H13 H13 H 0 1 N N N 22.818 26.373 23.205 11.701 -1.949 0.530 H13 941 69 941 HO5 HO5 H 0 1 N N N 38.572 29.090 22.033 -7.737 -5.291 -1.917 HO5 941 70 941 H421 1H42 H 0 0 N N N 27.334 31.987 14.985 -5.239 4.178 -1.291 H421 941 71 941 H422 2H42 H 0 0 N N N 26.719 31.966 13.246 -4.445 5.443 -2.260 H422 941 72 941 H423 3H42 H 0 0 N N N 28.297 31.210 13.829 -3.626 3.886 -1.986 H423 941 73 941 H431 1H43 H 0 0 N N N 29.586 32.692 11.929 -4.096 6.655 1.242 H431 941 74 941 H432 2H43 H 0 0 N N N 27.911 33.337 11.479 -4.719 7.060 -0.375 H432 941 75 941 H433 3H43 H 0 0 N N N 29.391 34.367 11.894 -5.513 5.795 0.594 H433 941 76 941 H441 1H44 H 0 0 N N N 27.786 35.582 13.746 -1.637 5.093 -1.076 H441 941 77 941 H442 2H44 H 0 0 N N N 26.430 34.459 13.198 -2.456 6.650 -1.350 H442 941 78 941 H443 3H44 H 0 0 N N N 27.026 34.646 14.934 -1.832 6.245 0.267 H443 941 79 # # 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 941 C1 C2 DOUB Y N 1 941 C1 C6 SING Y N 2 941 C1 H1 SING N N 3 941 C2 C3 SING Y N 4 941 C2 O2 SING N N 5 941 C3 C4 DOUB Y N 6 941 C3 H3 SING N N 7 941 C4 C5 SING Y N 8 941 C4 H4 SING N N 9 941 C5 C6 DOUB Y N 10 941 C5 C7 SING N N 11 941 C6 H6 SING N N 12 941 C9 N1 SING N N 13 941 C9 C11 SING N N 14 941 C9 C7 SING N N 15 941 C9 H9 SING N N 16 941 N1 C10 SING N N 17 941 N1 HN1 SING N N 18 941 C10 O4 DOUB N N 19 941 C10 O9 SING N N 20 941 C11 N2 SING N N 21 941 C11 O8 DOUB N N 22 941 N2 C12 SING N N 23 941 N2 HN2 SING N N 24 941 C12 C13 SING N N 25 941 C12 H121 SING N N 26 941 C12 H122 SING N N 27 941 C13 C15 SING N N 28 941 C13 H131 SING N N 29 941 C13 H132 SING N N 30 941 C14 C15 SING N N 31 941 C14 O1 SING N N 32 941 C14 H141 SING N N 33 941 C14 H142 SING N N 34 941 C15 H151 SING N N 35 941 C15 H152 SING N N 36 941 O1 C32 SING N N 37 941 O9 C41 SING N N 38 941 C8 C16 SING N N 39 941 C8 C24 SING N N 40 941 C8 O2 SING N N 41 941 C8 H8 SING N N 42 941 C7 H71 SING N N 43 941 C7 H72 SING N N 44 941 C16 O3 DOUB N N 45 941 C16 O5 SING N N 46 941 C24 O6 SING N N 47 941 C24 O7 DOUB N N 48 941 O6 HO6 SING N N 49 941 C32 C33 DOUB Y N 50 941 C32 C37 SING Y N 51 941 C33 C34 SING Y N 52 941 C33 H33 SING N N 53 941 C34 C35 DOUB Y N 54 941 C34 H34 SING N N 55 941 C35 C36 SING Y N 56 941 C35 H35 SING N N 57 941 C36 C37 DOUB Y N 58 941 C36 O13 SING N N 59 941 C37 C38 SING N N 60 941 C38 O11 DOUB N N 61 941 C38 O12 SING N N 62 941 O12 C39 SING N N 63 941 C39 H391 SING N N 64 941 C39 H392 SING N N 65 941 C39 H393 SING N N 66 941 O13 H13 SING N N 67 941 O5 HO5 SING N N 68 941 C41 C42 SING N N 69 941 C41 C43 SING N N 70 941 C41 C44 SING N N 71 941 C42 H421 SING N N 72 941 C42 H422 SING N N 73 941 C42 H423 SING N N 74 941 C43 H431 SING N N 75 941 C43 H432 SING N N 76 941 C43 H433 SING N N 77 941 C44 H441 SING N N 78 941 C44 H442 SING N N 79 941 C44 H443 SING N N 80 # # 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 941 SMILES ACDLabs 10.04 "O=C(O)C(Oc1ccc(cc1)CC(NC(=O)OC(C)(C)C)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)C(=O)O" 941 SMILES_CANONICAL CACTVS 3.341 "COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc2ccc(OC(C(O)=O)C(O)=O)cc2)NC(=O)OC(C)(C)C" 941 SMILES CACTVS 3.341 "COC(=O)c1c(O)cccc1OCCCCNC(=O)[CH](Cc2ccc(OC(C(O)=O)C(O)=O)cc2)NC(=O)OC(C)(C)C" 941 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C)OC(=O)N[C@@H](Cc1ccc(cc1)OC(C(=O)O)C(=O)O)C(=O)NCCCCOc2cccc(c2C(=O)OC)O" 941 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(C)OC(=O)NC(Cc1ccc(cc1)OC(C(=O)O)C(=O)O)C(=O)NCCCCOc2cccc(c2C(=O)OC)O" 941 InChI InChI 1.03 "InChI=1S/C29H36N2O12/c1-29(2,3)43-28(39)31-19(16-17-10-12-18(13-11-17)42-23(25(34)35)26(36)37)24(33)30-14-5-6-15-41-21-9-7-8-20(32)22(21)27(38)40-4/h7-13,19,23,32H,5-6,14-16H2,1-4H3,(H,30,33)(H,31,39)(H,34,35)(H,36,37)/t19-/m0/s1" 941 InChIKey InChI 1.03 GFLFMVSYYFLPFQ-IBGZPJMESA-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 941 "SYSTEMATIC NAME" ACDLabs 10.04 "{4-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-({4-[3-hydroxy-2-(methoxycarbonyl)phenoxy]butyl}amino)-3-oxopropyl]phenoxy}propanedioic acid" 941 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[4-[(2S)-3-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)butylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-propyl]phenoxy]propanedioic 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 941 "Create component" 2003-07-22 RCSB 941 "Modify descriptor" 2011-06-04 RCSB 941 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 941 _pdbx_chem_comp_synonyms.name "COMPOUND 15" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##