data_Y30 # _chem_comp.id Y30 _chem_comp.name "3-{(1S)-2-(tert-butylamino)-1-[{4-[(4-chlorobenzyl)oxy]benzyl}(formyl)amino]-2-oxoethyl}-6-chloro-1H-indole-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H29 Cl2 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-11 _chem_comp.pdbx_modified_date 2013-11-08 _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 582.474 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Y30 _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 4MDN _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 Y30 OAE OAE O 0 1 N N N -13.188 -6.228 1.805 -0.650 2.009 -1.025 OAE Y30 1 Y30 CBA CBA C 0 1 N N N -14.110 -6.090 2.645 -1.190 1.165 -1.714 CBA Y30 2 Y30 OAG OAG O 0 1 N N N -14.220 -6.824 3.644 -1.389 1.395 -3.028 OAG Y30 3 Y30 CBH CBH C 0 1 Y N N -15.095 -5.013 2.369 -1.619 -0.106 -1.118 CBH Y30 4 Y30 NAY NAY N 0 1 Y N N -14.996 -4.177 1.329 -1.385 -1.360 -1.650 NAY Y30 5 Y30 CBJ CBJ C 0 1 Y N N -16.033 -3.319 1.350 -1.934 -2.305 -0.814 CBJ Y30 6 Y30 CAU CAU C 0 1 Y N N -16.362 -2.297 0.499 -1.994 -3.694 -0.858 CAU Y30 7 Y30 CBD CBD C 0 1 Y N N -17.497 -1.564 0.740 -2.629 -4.385 0.152 CBD Y30 8 Y30 CLI CLI CL 0 0 N N N -17.863 -0.283 -0.423 -2.702 -6.118 0.094 CLI Y30 9 Y30 CAQ CAQ C 0 1 Y N N -18.313 -1.820 1.837 -3.210 -3.706 1.217 CAQ Y30 10 Y30 CAT CAT C 0 1 Y N N -17.977 -2.850 2.707 -3.164 -2.344 1.281 CAT Y30 11 Y30 CBK CBK C 0 1 Y N N -16.836 -3.594 2.447 -2.525 -1.619 0.266 CBK Y30 12 Y30 CBI CBI C 0 1 Y N N -16.225 -4.642 3.108 -2.305 -0.238 0.049 CBI Y30 13 Y30 CA CA C 0 1 N N S -16.983 -5.189 4.273 -2.753 0.885 0.948 CA Y30 14 Y30 C C C 0 1 N N N -17.288 -4.325 5.483 -4.258 0.957 0.949 C Y30 15 Y30 NAX NAX N 0 1 N N N -16.353 -3.471 5.930 -4.939 0.849 -0.209 NAX Y30 16 Y30 CBN CBN C 0 1 N N N -16.534 -2.543 7.052 -6.399 0.967 -0.215 CBN Y30 17 Y30 CAA CAA C 0 1 N N N -17.719 -1.616 6.813 -7.002 -0.124 0.672 CAA Y30 18 Y30 CAC CAC C 0 1 N N N -15.326 -1.626 7.119 -6.801 2.342 0.322 CAC Y30 19 Y30 CAB CAB C 0 1 N N N -16.719 -3.236 8.399 -6.918 0.806 -1.645 CAB Y30 20 Y30 O O O 0 1 N N N -18.397 -4.416 5.959 -4.857 1.114 1.992 O Y30 21 Y30 N N N 0 1 N N N -16.879 -6.663 4.283 -2.203 2.152 0.459 N Y30 22 Y30 CAJ CAJ C 0 1 N N N -18.033 -7.427 4.364 -2.546 2.608 -0.762 CAJ Y30 23 Y30 OAD OAD O 0 1 N N N -18.431 -8.557 4.422 -2.013 3.601 -1.210 OAD Y30 24 Y30 CAW CAW C 0 1 N N N -18.214 -6.067 3.822 -1.280 2.922 1.296 CAW Y30 25 Y30 CBF CBF C 0 1 Y N N -18.558 -6.219 2.309 0.135 2.489 1.013 CBF Y30 26 Y30 CAP CAP C 0 1 Y N N -17.660 -6.737 1.375 0.867 3.123 0.026 CAP Y30 27 Y30 CAS CAS C 0 1 Y N N -17.962 -6.875 0.011 2.165 2.728 -0.235 CAS Y30 28 Y30 CAO CAO C 0 1 Y N N -19.816 -5.891 1.772 0.702 1.462 1.746 CAO Y30 29 Y30 CAR CAR C 0 1 Y N N -20.134 -6.020 0.395 2.000 1.064 1.489 CAR Y30 30 Y30 CBG CBG C 0 1 Y N N -19.195 -6.512 -0.525 2.734 1.694 0.495 CBG Y30 31 Y30 OAZ OAZ O 0 1 N N N -19.382 -6.724 -1.900 4.010 1.304 0.240 OAZ Y30 32 Y30 CAV CAV C 0 1 N N N -20.500 -6.339 -2.744 4.531 0.233 1.030 CAV Y30 33 Y30 CBE CBE C 0 1 Y N N -20.078 -6.608 -4.180 5.948 -0.059 0.609 CBE Y30 34 Y30 CAM CAM C 0 1 Y N N -19.918 -7.922 -4.625 7.000 0.597 1.220 CAM Y30 35 Y30 CAN CAN C 0 1 Y N N -19.831 -5.555 -5.053 6.196 -0.987 -0.386 CAN Y30 36 Y30 CAL CAL C 0 1 Y N N -19.417 -5.803 -6.357 7.495 -1.256 -0.772 CAL Y30 37 Y30 CBC CBC C 0 1 Y N N -19.250 -7.122 -6.780 8.548 -0.596 -0.164 CBC Y30 38 Y30 CLH CLH CL 0 0 N N N -18.703 -7.432 -8.452 10.181 -0.933 -0.649 CLH Y30 39 Y30 CAK CAK C 0 1 Y N N -19.499 -8.191 -5.925 8.300 0.329 0.834 CAK Y30 40 Y30 H1 H1 H 0 1 N N N -13.518 -7.464 3.646 -1.086 2.245 -3.376 H1 Y30 41 Y30 H2 H2 H 0 1 N N N -14.267 -4.188 0.645 -0.913 -1.544 -2.477 H2 Y30 42 Y30 H3 H3 H 0 1 N N N -15.736 -2.071 -0.351 -1.546 -4.230 -1.682 H3 Y30 43 Y30 H4 H4 H 0 1 N N N -19.198 -1.225 2.011 -3.704 -4.261 2.000 H4 Y30 44 Y30 H5 H5 H 0 1 N N N -18.592 -3.067 3.568 -3.619 -1.825 2.112 H5 Y30 45 Y30 H6 H6 H 0 1 N N N -15.468 -3.467 5.464 -4.462 0.692 -1.039 H6 Y30 46 Y30 H7 H7 H 0 1 N N N -17.830 -0.934 7.669 -6.632 -0.010 1.691 H7 Y30 47 Y30 H8 H8 H 0 1 N N N -17.548 -1.031 5.897 -8.089 -0.036 0.668 H8 Y30 48 Y30 H9 H9 H 0 1 N N N -18.635 -2.214 6.700 -6.715 -1.104 0.290 H9 Y30 49 Y30 H10 H10 H 0 1 N N N -15.445 -0.922 7.956 -6.372 3.119 -0.310 H10 Y30 50 Y30 H11 H11 H 0 1 N N N -14.418 -2.227 7.272 -7.888 2.429 0.318 H11 Y30 51 Y30 H12 H12 H 0 1 N N N -15.240 -1.064 6.177 -6.431 2.456 1.341 H12 Y30 52 Y30 H13 H13 H 0 1 N N N -16.848 -2.479 9.187 -6.631 -0.174 -2.028 H13 Y30 53 Y30 H14 H14 H 0 1 N N N -17.610 -3.880 8.360 -8.005 0.894 -1.649 H14 Y30 54 Y30 H15 H15 H 0 1 N N N -15.833 -3.849 8.621 -6.488 1.583 -2.277 H15 Y30 55 Y30 H16 H16 H 0 1 N N N -16.684 -7.047 1.719 0.423 3.928 -0.541 H16 Y30 56 Y30 H17 H17 H 0 1 N N N -17.208 -7.279 -0.649 2.736 3.223 -1.006 H17 Y30 57 Y30 H18 H18 H 0 1 N N N -20.579 -5.522 2.442 0.130 0.971 2.519 H18 Y30 58 Y30 H19 H19 H 0 1 N N N -21.116 -5.734 0.049 2.442 0.262 2.061 H19 Y30 59 Y30 H20 H20 H 0 1 N N N -20.726 -5.271 -2.609 4.516 0.517 2.082 H20 Y30 60 Y30 H21 H21 H 0 1 N N N -21.388 -6.937 -2.492 3.918 -0.657 0.886 H21 Y30 61 Y30 H22 H22 H 0 1 N N N -20.122 -8.741 -3.951 6.806 1.319 2.000 H22 Y30 62 Y30 H23 H23 H 0 1 N N N -19.962 -4.537 -4.716 5.374 -1.502 -0.860 H23 Y30 63 Y30 H24 H24 H 0 1 N N N -19.227 -4.984 -7.035 7.689 -1.982 -1.549 H24 Y30 64 Y30 H25 H25 H 0 1 N N N -19.370 -9.209 -6.263 9.122 0.844 1.309 H25 Y30 65 Y30 H26 H26 H 0 1 N N N -17.983 -5.130 3.818 -2.397 0.702 1.962 H26 Y30 66 Y30 H27 H27 H 0 1 N N N -18.884 -6.762 4.381 -3.297 2.090 -1.341 H27 Y30 67 Y30 H28 H28 H 0 1 N N N -18.198 -4.992 4.055 -1.387 3.983 1.073 H28 Y30 68 Y30 H29 H29 H 0 1 N N N -19.014 -6.555 4.397 -1.511 2.747 2.347 H29 Y30 69 # 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 Y30 CLH CBC SING N N 1 Y30 CBC CAL DOUB Y N 2 Y30 CBC CAK SING Y N 3 Y30 CAL CAN SING Y N 4 Y30 CAK CAM DOUB Y N 5 Y30 CAN CBE DOUB Y N 6 Y30 CAM CBE SING Y N 7 Y30 CBE CAV SING N N 8 Y30 CAV OAZ SING N N 9 Y30 OAZ CBG SING N N 10 Y30 CBG CAS DOUB Y N 11 Y30 CBG CAR SING Y N 12 Y30 CLI CBD SING N N 13 Y30 CAS CAP SING Y N 14 Y30 CAR CAO DOUB Y N 15 Y30 CAU CBD DOUB Y N 16 Y30 CAU CBJ SING Y N 17 Y30 CBD CAQ SING Y N 18 Y30 NAY CBJ SING Y N 19 Y30 NAY CBH SING Y N 20 Y30 CBJ CBK DOUB Y N 21 Y30 CAP CBF DOUB Y N 22 Y30 CAO CBF SING Y N 23 Y30 OAE CBA DOUB N N 24 Y30 CAQ CAT DOUB Y N 25 Y30 CBF CAW SING N N 26 Y30 CBH CBA SING N N 27 Y30 CBH CBI DOUB Y N 28 Y30 CBK CAT SING Y N 29 Y30 CBK CBI SING Y N 30 Y30 CBA OAG SING N N 31 Y30 CBI CA SING N N 32 Y30 CAW N SING N N 33 Y30 CA N SING N N 34 Y30 CA C SING N N 35 Y30 N CAJ SING N N 36 Y30 CAJ OAD DOUB N N 37 Y30 C NAX SING N N 38 Y30 C O DOUB N N 39 Y30 NAX CBN SING N N 40 Y30 CAA CBN SING N N 41 Y30 CBN CAC SING N N 42 Y30 CBN CAB SING N N 43 Y30 OAG H1 SING N N 44 Y30 NAY H2 SING N N 45 Y30 CAU H3 SING N N 46 Y30 CAQ H4 SING N N 47 Y30 CAT H5 SING N N 48 Y30 NAX H6 SING N N 49 Y30 CAA H7 SING N N 50 Y30 CAA H8 SING N N 51 Y30 CAA H9 SING N N 52 Y30 CAC H10 SING N N 53 Y30 CAC H11 SING N N 54 Y30 CAC H12 SING N N 55 Y30 CAB H13 SING N N 56 Y30 CAB H14 SING N N 57 Y30 CAB H15 SING N N 58 Y30 CAP H16 SING N N 59 Y30 CAS H17 SING N N 60 Y30 CAO H18 SING N N 61 Y30 CAR H19 SING N N 62 Y30 CAV H20 SING N N 63 Y30 CAV H21 SING N N 64 Y30 CAM H22 SING N N 65 Y30 CAN H23 SING N N 66 Y30 CAL H24 SING N N 67 Y30 CAK H25 SING N N 68 Y30 CA H26 SING N N 69 Y30 CAJ H27 SING N N 70 Y30 CAW H28 SING N N 71 Y30 CAW H29 SING N N 72 # 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 Y30 SMILES ACDLabs 12.01 "Clc1ccc(cc1)COc2ccc(cc2)CN(C=O)C(c4c3ccc(Cl)cc3nc4C(=O)O)C(=O)NC(C)(C)C" Y30 InChI InChI 1.03 "InChI=1S/C30H29Cl2N3O5/c1-30(2,3)34-28(37)27(25-23-13-10-21(32)14-24(23)33-26(25)29(38)39)35(17-36)15-18-6-11-22(12-7-18)40-16-19-4-8-20(31)9-5-19/h4-14,17,27,33H,15-16H2,1-3H3,(H,34,37)(H,38,39)/t27-/m0/s1" Y30 InChIKey InChI 1.03 PESUUIPTWNTJKA-MHZLTWQESA-N Y30 SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)NC(=O)[C@@H](N(Cc1ccc(OCc2ccc(Cl)cc2)cc1)C=O)c3c([nH]c4cc(Cl)ccc34)C(O)=O" Y30 SMILES CACTVS 3.385 "CC(C)(C)NC(=O)[CH](N(Cc1ccc(OCc2ccc(Cl)cc2)cc1)C=O)c3c([nH]c4cc(Cl)ccc34)C(O)=O" Y30 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)NC(=O)[C@@H](c1c2ccc(cc2[nH]c1C(=O)O)Cl)N(Cc3ccc(cc3)OCc4ccc(cc4)Cl)C=O" Y30 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)NC(=O)C(c1c2ccc(cc2[nH]c1C(=O)O)Cl)N(Cc3ccc(cc3)OCc4ccc(cc4)Cl)C=O" # 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 Y30 "SYSTEMATIC NAME" ACDLabs 12.01 "3-{(1S)-2-(tert-butylamino)-1-[{4-[(4-chlorobenzyl)oxy]benzyl}(formyl)amino]-2-oxoethyl}-6-chloro-1H-indole-2-carboxylic acid" Y30 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[(1R)-2-(tert-butylamino)-1-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl-methanoyl-amino]-2-oxidanylidene-ethyl]-6-chloranyl-1H-indole-2-carboxylic 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 Y30 "Create component" 2013-09-11 RCSB Y30 "Initial release" 2013-11-13 RCSB #