data_IES # _chem_comp.id IES _chem_comp.name "propan-2-yl N-[(2S,4R)-1-ethanoyl-2-methyl-6-[4-[[8-(oxidanylamino)-8-oxidanylidene-octanoyl]amino]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H40 N4 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-13 _chem_comp.pdbx_modified_date 2014-12-19 _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 552.662 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IES _chem_comp.pdbx_model_coordinates_details ? _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 4CL9 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 IES C01 C01 C 0 1 N N N 31.921 47.245 -2.823 -4.604 6.172 0.237 C01 IES 1 IES C05 C05 C 0 1 N N N 31.014 47.893 -3.822 -4.156 4.776 -0.199 C05 IES 2 IES C07 C07 C 0 1 N N N 30.508 46.933 -4.839 -2.719 4.533 0.267 C07 IES 3 IES O11 O11 O 0 1 N N N 29.839 48.413 -3.055 -5.031 3.780 0.393 O11 IES 4 IES C12 C12 C 0 1 N N N 29.380 49.636 -3.394 -5.216 2.640 -0.300 C12 IES 5 IES O13 O13 O 0 1 N N N 29.903 50.346 -4.222 -4.661 2.482 -1.370 O13 IES 6 IES N14 N14 N 0 1 N N N 28.456 50.064 -2.513 -6.016 1.674 0.193 N14 IES 7 IES C16 C16 C 0 1 N N R 27.704 49.162 -1.638 -6.218 0.434 -0.561 C16 IES 8 IES C18 C18 C 0 1 N N N 26.259 49.643 -1.551 -7.557 -0.185 -0.164 C18 IES 9 IES C21 C21 C 0 1 N N S 25.417 48.863 -0.537 -7.665 -1.579 -0.796 C21 IES 10 IES C23 C23 C 0 1 N N N 24.432 49.737 0.220 -9.030 -2.191 -0.472 C23 IES 11 IES N27 N27 N 0 1 N N N 26.231 48.041 0.385 -6.598 -2.414 -0.227 N27 IES 12 IES C28 C28 C 0 1 N N N 25.698 46.871 0.866 -6.856 -3.673 0.179 C28 IES 13 IES C29 C29 C 0 1 N N N 26.533 46.028 1.780 -5.919 -4.362 1.138 C29 IES 14 IES O33 O33 O 0 1 N N N 24.571 46.525 0.540 -7.841 -4.251 -0.227 O33 IES 15 IES C34 C34 C 0 1 Y N N 27.510 48.561 0.744 -5.308 -1.879 -0.113 C34 IES 16 IES C35 C35 C 0 1 Y N N 27.956 48.529 2.055 -4.244 -2.734 0.156 C35 IES 17 IES C37 C37 C 0 1 Y N N 29.194 49.039 2.372 -2.965 -2.234 0.277 C37 IES 18 IES C39 C39 C 0 1 Y N N 30.024 49.599 1.406 -2.740 -0.867 0.129 C39 IES 19 IES C40 C40 C 0 1 Y N N 29.559 49.647 0.087 -3.807 -0.013 -0.141 C40 IES 20 IES C42 C42 C 0 1 Y N N 28.317 49.105 -0.257 -5.088 -0.517 -0.264 C42 IES 21 IES C43 C43 C 0 1 Y N N 31.347 50.152 1.794 -1.367 -0.321 0.260 C43 IES 22 IES C44 C44 C 0 1 Y N N 31.896 51.261 1.153 -0.299 -1.176 0.531 C44 IES 23 IES C46 C46 C 0 1 Y N N 33.102 51.804 1.564 0.976 -0.667 0.652 C46 IES 24 IES C48 C48 C 0 1 Y N N 33.771 51.272 2.662 1.198 0.697 0.504 C48 IES 25 IES N49 N49 N 0 1 N N N 35.039 51.750 3.071 2.493 1.211 0.628 N49 IES 26 IES C51 C51 C 0 1 N N N 35.615 51.679 4.290 3.553 0.460 0.267 C51 IES 27 IES O52 O52 O 0 1 N N N 35.066 51.220 5.287 3.381 -0.621 -0.255 O52 IES 28 IES C53 C53 C 0 1 N N N 37.037 52.178 4.344 4.952 0.965 0.513 C53 IES 29 IES C56 C56 C 0 1 N N N 38.022 51.009 4.286 5.962 -0.070 0.015 C56 IES 30 IES C59 C59 C 0 1 N N N 37.930 50.157 3.019 7.382 0.442 0.264 C59 IES 31 IES C62 C62 C 0 1 N N N 38.574 48.764 3.117 8.393 -0.593 -0.234 C62 IES 32 IES C65 C65 C 0 1 N N N 40.066 48.780 3.400 9.812 -0.081 0.016 C65 IES 33 IES C68 C68 C 0 1 N N N 40.708 47.391 3.316 10.823 -1.117 -0.482 C68 IES 34 IES C71 C71 C 0 1 N N N 40.410 46.525 4.518 12.222 -0.612 -0.237 C71 IES 35 IES O72 O72 O 0 1 N N N 40.522 46.951 5.665 12.393 0.469 0.285 O72 IES 36 IES N73 N73 N 0 1 N N N 40.018 45.297 4.237 13.282 -1.362 -0.597 N73 IES 37 IES O75 O75 O 0 1 N N N 39.719 44.424 5.279 14.596 -0.888 -0.366 O75 IES 38 IES C77 C77 C 0 1 Y N N 33.240 50.160 3.301 0.136 1.551 0.234 C77 IES 39 IES C79 C79 C 0 1 Y N N 32.046 49.619 2.876 -1.141 1.046 0.106 C79 IES 40 IES H011 H011 H 0 0 N N N 32.265 47.997 -2.097 -3.948 6.920 -0.206 H011 IES 41 IES H012 H012 H 0 0 N N N 31.376 46.449 -2.295 -5.628 6.345 -0.094 H012 IES 42 IES H013 H013 H 0 0 N N N 32.789 46.813 -3.342 -4.557 6.246 1.324 H013 IES 43 IES H05 H05 H 0 1 N N N 31.536 48.725 -4.317 -4.203 4.702 -1.285 H05 IES 44 IES H071 H071 H 0 0 N N N 29.849 47.460 -5.545 -2.671 4.607 1.353 H071 IES 45 IES H072 H072 H 0 0 N N N 31.357 46.497 -5.386 -2.399 3.539 -0.044 H072 IES 46 IES H073 H073 H 0 0 N N N 29.944 46.132 -4.338 -2.062 5.281 -0.177 H073 IES 47 IES H14 H14 H 0 1 N N N 28.274 51.046 -2.453 -6.459 1.800 1.047 H14 IES 48 IES H16 H16 H 0 1 N N N 27.710 48.150 -2.068 -6.227 0.659 -1.627 H16 IES 49 IES H181 H181 H 0 0 N N N 26.262 50.704 -1.259 -7.613 -0.271 0.921 H181 IES 50 IES H182 H182 H 0 0 N N N 25.796 49.537 -2.543 -8.372 0.443 -0.525 H182 IES 51 IES H21 H21 H 0 1 N N N 24.809 48.161 -1.127 -7.541 -1.506 -1.876 H21 IES 52 IES H231 H231 H 0 0 N N N 23.862 49.119 0.929 -9.813 -1.464 -0.683 H231 IES 53 IES H232 H232 H 0 0 N N N 24.981 50.515 0.771 -9.184 -3.080 -1.084 H232 IES 54 IES H233 H233 H 0 0 N N N 23.740 50.211 -0.492 -9.064 -2.466 0.583 H233 IES 55 IES H291 H291 H 0 0 N N N 25.971 45.126 2.063 -5.169 -3.652 1.487 H291 IES 56 IES H292 H292 H 0 0 N N N 27.460 45.735 1.264 -6.485 -4.740 1.990 H292 IES 57 IES H293 H293 H 0 0 N N N 26.782 46.604 2.684 -5.427 -5.192 0.632 H293 IES 58 IES H35 H35 H 0 1 N N N 27.333 48.104 2.828 -4.421 -3.793 0.270 H35 IES 59 IES H37 H37 H 0 1 N N N 29.530 49.004 3.398 -2.141 -2.900 0.485 H37 IES 60 IES H40 H40 H 0 1 N N N 30.168 50.109 -0.676 -3.632 1.047 -0.256 H40 IES 61 IES H44 H44 H 0 1 N N N 31.371 51.705 0.320 -0.472 -2.236 0.646 H44 IES 62 IES H79 H79 H 0 1 N N N 31.642 48.761 3.394 -1.966 1.709 -0.108 H79 IES 63 IES H46 H46 H 0 1 N N N 33.524 52.643 1.031 1.803 -1.329 0.862 H46 IES 64 IES H49 H49 H 0 1 N N N 35.581 52.201 2.362 2.628 2.107 0.973 H49 IES 65 IES H77 H77 H 0 1 N N N 33.765 49.717 4.135 0.311 2.610 0.119 H77 IES 66 IES H531 H531 H 0 0 N N N 37.218 52.846 3.489 5.099 1.903 -0.023 H531 IES 67 IES H532 H532 H 0 0 N N N 37.190 52.733 5.281 5.096 1.130 1.581 H532 IES 68 IES H561 H561 H 0 0 N N N 39.042 51.417 4.351 5.815 -1.008 0.550 H561 IES 69 IES H562 H562 H 0 0 N N N 37.832 50.357 5.152 5.818 -0.235 -1.053 H562 IES 70 IES H591 H591 H 0 0 N N N 36.866 50.023 2.776 7.529 1.380 -0.271 H591 IES 71 IES H592 H592 H 0 0 N N N 38.426 50.705 2.204 7.527 0.607 1.332 H592 IES 72 IES H621 H621 H 0 0 N N N 38.076 48.211 3.927 8.245 -1.531 0.302 H621 IES 73 IES H622 H622 H 0 0 N N N 38.411 48.242 2.163 8.248 -0.758 -1.301 H622 IES 74 IES H651 H651 H 0 0 N N N 40.555 49.437 2.665 9.960 0.857 -0.520 H651 IES 75 IES H652 H652 H 0 0 N N N 40.226 49.179 4.412 9.957 0.083 1.083 H652 IES 76 IES H681 H681 H 0 0 N N N 40.328 46.884 2.417 10.676 -2.055 0.053 H681 IES 77 IES H682 H682 H 0 0 N N N 41.798 47.514 3.235 10.678 -1.281 -1.550 H682 IES 78 IES H73 H73 H 0 1 N N N 39.937 44.997 3.287 13.144 -2.227 -1.015 H73 IES 79 IES H75 H75 H 0 1 N N N 39.846 44.867 6.110 15.290 -1.495 -0.658 H75 IES 80 # 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 IES C01 C05 SING N N 1 IES C05 C07 SING N N 2 IES C05 O11 SING N N 3 IES O11 C12 SING N N 4 IES C12 O13 DOUB N N 5 IES C12 N14 SING N N 6 IES N14 C16 SING N N 7 IES C16 C18 SING N N 8 IES C16 C42 SING N N 9 IES C18 C21 SING N N 10 IES C21 C23 SING N N 11 IES C21 N27 SING N N 12 IES N27 C28 SING N N 13 IES N27 C34 SING N N 14 IES C28 C29 SING N N 15 IES C28 O33 DOUB N N 16 IES C34 C35 DOUB Y N 17 IES C34 C42 SING Y N 18 IES C35 C37 SING Y N 19 IES C37 C39 DOUB Y N 20 IES C39 C40 SING Y N 21 IES C39 C43 SING N N 22 IES C40 C42 DOUB Y N 23 IES C43 C44 SING Y N 24 IES C43 C79 DOUB Y N 25 IES C44 C46 DOUB Y N 26 IES C46 C48 SING Y N 27 IES C48 N49 SING N N 28 IES C48 C77 DOUB Y N 29 IES N49 C51 SING N N 30 IES C51 O52 DOUB N N 31 IES C51 C53 SING N N 32 IES C53 C56 SING N N 33 IES C56 C59 SING N N 34 IES C59 C62 SING N N 35 IES C62 C65 SING N N 36 IES C65 C68 SING N N 37 IES C68 C71 SING N N 38 IES C71 O72 DOUB N N 39 IES C71 N73 SING N N 40 IES N73 O75 SING N N 41 IES C77 C79 SING Y N 42 IES C01 H011 SING N N 43 IES C01 H012 SING N N 44 IES C01 H013 SING N N 45 IES C05 H05 SING N N 46 IES C07 H071 SING N N 47 IES C07 H072 SING N N 48 IES C07 H073 SING N N 49 IES N14 H14 SING N N 50 IES C16 H16 SING N N 51 IES C18 H181 SING N N 52 IES C18 H182 SING N N 53 IES C21 H21 SING N N 54 IES C23 H231 SING N N 55 IES C23 H232 SING N N 56 IES C23 H233 SING N N 57 IES C29 H291 SING N N 58 IES C29 H292 SING N N 59 IES C29 H293 SING N N 60 IES C35 H35 SING N N 61 IES C37 H37 SING N N 62 IES C40 H40 SING N N 63 IES C44 H44 SING N N 64 IES C79 H79 SING N N 65 IES C46 H46 SING N N 66 IES N49 H49 SING N N 67 IES C77 H77 SING N N 68 IES C53 H531 SING N N 69 IES C53 H532 SING N N 70 IES C56 H561 SING N N 71 IES C56 H562 SING N N 72 IES C59 H591 SING N N 73 IES C59 H592 SING N N 74 IES C62 H621 SING N N 75 IES C62 H622 SING N N 76 IES C65 H651 SING N N 77 IES C65 H652 SING N N 78 IES C68 H681 SING N N 79 IES C68 H682 SING N N 80 IES N73 H73 SING N N 81 IES O75 H75 SING N N 82 # 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 IES SMILES ACDLabs 12.01 "O=C(NO)CCCCCCC(=O)Nc3ccc(c1ccc2c(c1)C(NC(=O)OC(C)C)CC(N2C(=O)C)C)cc3" IES InChI InChI 1.03 "InChI=1S/C30H40N4O6/c1-19(2)40-30(38)32-26-17-20(3)34(21(4)35)27-16-13-23(18-25(26)27)22-11-14-24(15-12-22)31-28(36)9-7-5-6-8-10-29(37)33-39/h11-16,18-20,26,39H,5-10,17H2,1-4H3,(H,31,36)(H,32,38)(H,33,37)/t20-,26+/m0/s1" IES InChIKey InChI 1.03 JLNZMTDBARFXJN-RXFWQSSRSA-N IES SMILES_CANONICAL CACTVS 3.385 "CC(C)OC(=O)N[C@@H]1C[C@H](C)N(C(C)=O)c2ccc(cc12)c3ccc(NC(=O)CCCCCCC(=O)NO)cc3" IES SMILES CACTVS 3.385 "CC(C)OC(=O)N[CH]1C[CH](C)N(C(C)=O)c2ccc(cc12)c3ccc(NC(=O)CCCCCCC(=O)NO)cc3" IES SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3ccc(cc3)NC(=O)CCCCCCC(=O)NO)NC(=O)OC(C)C" IES SMILES "OpenEye OEToolkits" 1.9.2 "CC1CC(c2cc(ccc2N1C(=O)C)c3ccc(cc3)NC(=O)CCCCCCC(=O)NO)NC(=O)OC(C)C" # 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 IES "SYSTEMATIC NAME" ACDLabs 12.01 "propan-2-yl [(2S,4R)-1-acetyl-6-(4-{[8-(hydroxyamino)-8-oxooctanoyl]amino}phenyl)-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate" IES "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "propan-2-yl N-[(2S,4R)-1-ethanoyl-2-methyl-6-[4-[[8-(oxidanylamino)-8-oxidanylidene-octanoyl]amino]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IES "Create component" 2014-01-13 EBI IES "Modify descriptor" 2014-09-05 RCSB IES "Initial release" 2014-12-24 RCSB #