data_9EO # _chem_comp.id 9EO _chem_comp.name "(3Z)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-[(1H-imidazol-2-yl)(phenyl)methylidene]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H22 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-28 _chem_comp.pdbx_modified_date 2019-03-29 _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 450.489 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9EO _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 5ZJW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 9EO CAB C1 C 0 1 Y N N -8.099 -13.794 19.574 7.246 0.612 -0.295 CAB 9EO 1 9EO CAC C2 C 0 1 Y N N -7.392 -14.003 18.412 7.134 -0.737 -0.216 CAC 9EO 2 9EO CAE C3 C 0 1 Y N N -7.224 -11.844 18.920 5.126 0.059 -0.166 CAE 9EO 3 9EO CAF C4 C 0 1 N N N -6.811 -10.387 18.836 3.661 0.139 -0.098 CAF 9EO 4 9EO CAG C5 C 0 1 N N N -7.198 -9.299 19.848 2.905 -1.025 -0.004 CAG 9EO 5 9EO CAH C6 C 0 1 Y N N -6.047 -10.043 17.580 2.991 1.454 -0.131 CAH 9EO 6 9EO CAI C7 C 0 1 Y N N -4.708 -9.877 17.620 3.180 2.364 0.913 CAI 9EO 7 9EO CAJ C8 C 0 1 Y N N -3.961 -9.531 16.360 2.550 3.591 0.876 CAJ 9EO 8 9EO CAK C9 C 0 1 Y N N -4.630 -9.387 15.203 1.734 3.921 -0.191 CAK 9EO 9 9EO CAL C10 C 0 1 Y N N -6.129 -9.576 15.161 1.542 3.025 -1.228 CAL 9EO 10 9EO CAM C11 C 0 1 Y N N -6.801 -9.881 16.285 2.170 1.798 -1.208 CAM 9EO 11 9EO CAN C12 C 0 1 Y N N -6.911 -7.961 19.583 1.432 -1.137 0.066 CAN 9EO 12 9EO CAO C13 C 0 1 Y N N -7.434 -7.296 20.807 1.145 -2.510 0.150 CAO 9EO 13 9EO CAQ C14 C 0 1 N N N -7.808 -9.563 21.039 3.395 -2.408 0.040 CAQ 9EO 14 9EO CAS C15 C 0 1 Y N N -6.368 -7.213 18.614 0.406 -0.202 0.063 CAS 9EO 15 9EO CAT C16 C 0 1 Y N N -6.401 -5.784 18.719 -0.918 -0.632 0.143 CAT 9EO 16 9EO CAU C17 C 0 1 Y N N -6.959 -5.145 19.902 -1.201 -2.000 0.227 CAU 9EO 17 9EO CAV C18 C 0 1 Y N N -7.379 -5.972 20.975 -0.183 -2.925 0.231 CAV 9EO 18 9EO CAW C19 C 0 1 N N N -5.893 -4.910 17.608 -2.018 0.353 0.141 CAW 9EO 19 9EO CAZ C20 C 0 1 N N S -4.687 -4.737 15.435 -4.388 0.912 0.216 CAZ 9EO 20 9EO CBA C21 C 0 1 N N N -4.686 -5.619 14.212 -4.621 1.419 1.641 CBA 9EO 21 9EO CBC C22 C 0 1 Y N N -3.278 -4.262 15.673 -5.646 0.259 -0.296 CBC 9EO 22 9EO CBD C23 C 0 1 Y N N -2.918 -3.014 15.333 -5.957 -1.033 0.082 CBD 9EO 23 9EO CBE C24 C 0 1 Y N N -1.506 -2.551 15.580 -7.111 -1.632 -0.389 CBE 9EO 24 9EO CBF C25 C 0 1 Y N N -0.605 -3.381 16.142 -7.954 -0.938 -1.237 CBF 9EO 25 9EO CBG C26 C 0 1 Y N N -1.005 -4.783 16.500 -7.642 0.355 -1.615 CBG 9EO 26 9EO CBH C27 C 0 1 Y N N -2.266 -5.189 16.275 -6.491 0.955 -1.141 CBH 9EO 27 9EO NAA N1 N 0 1 Y N N -7.991 -12.467 19.893 5.983 1.121 -0.259 NAA 9EO 28 9EO NAD N2 N 0 1 Y N N -6.851 -12.792 18.010 5.842 -1.048 -0.135 NAD 9EO 29 9EO NAP N3 N 0 1 N N N -7.965 -8.414 21.615 2.332 -3.224 0.135 NAP 9EO 30 9EO NAY N4 N 0 1 N N N -5.194 -5.498 16.533 -3.297 -0.065 0.219 NAY 9EO 31 9EO OAR O1 O 0 1 N N N -8.210 -10.748 21.616 4.562 -2.755 -0.000 OAR 9EO 32 9EO OAX O2 O 0 1 N N N -6.078 -3.714 17.674 -1.770 1.541 0.069 OAX 9EO 33 9EO OBB O3 O 0 1 N N N -6.034 -5.927 13.969 -5.080 0.343 2.461 OBB 9EO 34 9EO H1 H1 H 0 1 N N N -8.641 -14.542 20.133 8.164 1.176 -0.367 H1 9EO 35 9EO H2 H2 H 0 1 N N N -7.278 -14.948 17.901 7.954 -1.440 -0.220 H2 9EO 36 9EO H3 H3 H 0 1 N N N -4.175 -9.992 18.552 3.816 2.107 1.747 H3 9EO 37 9EO H4 H4 H 0 1 N N N -2.889 -9.399 16.385 2.695 4.295 1.682 H4 9EO 38 9EO H5 H5 H 0 1 N N N -4.094 -9.135 14.300 1.243 4.883 -0.214 H5 9EO 39 9EO H6 H6 H 0 1 N N N -6.661 -9.466 14.227 0.903 3.290 -2.058 H6 9EO 40 9EO H7 H7 H 0 1 N N N -7.873 -10.009 16.260 2.019 1.099 -2.018 H7 9EO 41 9EO H8 H8 H 0 1 N N N -5.908 -7.684 17.758 0.632 0.852 -0.001 H8 9EO 42 9EO H9 H9 H 0 1 N N N -7.051 -4.071 19.961 -2.227 -2.332 0.289 H9 9EO 43 9EO H10 H10 H 0 1 N N N -7.653 -5.533 21.923 -0.414 -3.978 0.295 H10 9EO 44 9EO H11 H11 H 0 1 N N N -5.333 -3.866 15.248 -4.124 1.750 -0.429 H11 9EO 45 9EO H12 H12 H 0 1 N N N -4.110 -6.537 14.401 -3.688 1.811 2.044 H12 9EO 46 9EO H13 H13 H 0 1 N N N -4.253 -5.085 13.353 -5.371 2.210 1.627 H13 9EO 47 9EO H14 H14 H 0 1 N N N -3.638 -2.345 14.884 -5.299 -1.575 0.744 H14 9EO 48 9EO H15 H15 H 0 1 N N N -1.214 -1.548 15.305 -7.354 -2.642 -0.094 H15 9EO 49 9EO H16 H16 H 0 1 N N N 0.401 -3.039 16.334 -8.855 -1.406 -1.605 H16 9EO 50 9EO H17 H17 H 0 1 N N N -0.285 -5.460 16.935 -8.300 0.897 -2.278 H17 9EO 51 9EO H18 H18 H 0 1 N N N -2.554 -6.198 16.532 -6.250 1.967 -1.433 H18 9EO 52 9EO H19 H19 H 0 1 N N N -8.396 -12.023 20.692 5.738 2.059 -0.294 H19 9EO 53 9EO H21 H21 H 0 1 N N N -8.398 -8.296 22.509 2.388 -4.191 0.182 H21 9EO 54 9EO H22 H22 H 0 1 N N N -5.047 -6.487 16.540 -3.495 -1.013 0.276 H22 9EO 55 9EO H23 H23 H 0 1 N N N -6.099 -6.486 13.203 -5.249 0.592 3.380 H23 9EO 56 # # 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 9EO OBB CBA SING N N 1 9EO CBA CAZ SING N N 2 9EO CAL CAK DOUB Y N 3 9EO CAL CAM SING Y N 4 9EO CAK CAJ SING Y N 5 9EO CBD CBE DOUB Y N 6 9EO CBD CBC SING Y N 7 9EO CAZ CBC SING N N 8 9EO CAZ NAY SING N N 9 9EO CBE CBF SING Y N 10 9EO CBC CBH DOUB Y N 11 9EO CBF CBG DOUB Y N 12 9EO CBH CBG SING Y N 13 9EO CAM CAH DOUB Y N 14 9EO CAJ CAI DOUB Y N 15 9EO NAY CAW SING N N 16 9EO CAH CAI SING Y N 17 9EO CAH CAF SING N N 18 9EO CAW OAX DOUB N N 19 9EO CAW CAT SING N N 20 9EO NAD CAC SING Y N 21 9EO NAD CAE DOUB Y N 22 9EO CAC CAB DOUB Y N 23 9EO CAS CAT DOUB Y N 24 9EO CAS CAN SING Y N 25 9EO CAT CAU SING Y N 26 9EO CAF CAE SING N N 27 9EO CAF CAG DOUB N Z 28 9EO CAE NAA SING Y N 29 9EO CAB NAA SING Y N 30 9EO CAN CAG SING N N 31 9EO CAN CAO DOUB Y N 32 9EO CAG CAQ SING N N 33 9EO CAU CAV DOUB Y N 34 9EO CAO CAV SING Y N 35 9EO CAO NAP SING N N 36 9EO CAQ NAP SING N N 37 9EO CAQ OAR DOUB N N 38 9EO CAB H1 SING N N 39 9EO CAC H2 SING N N 40 9EO CAI H3 SING N N 41 9EO CAJ H4 SING N N 42 9EO CAK H5 SING N N 43 9EO CAL H6 SING N N 44 9EO CAM H7 SING N N 45 9EO CAS H8 SING N N 46 9EO CAU H9 SING N N 47 9EO CAV H10 SING N N 48 9EO CAZ H11 SING N N 49 9EO CBA H12 SING N N 50 9EO CBA H13 SING N N 51 9EO CBD H14 SING N N 52 9EO CBE H15 SING N N 53 9EO CBF H16 SING N N 54 9EO CBG H17 SING N N 55 9EO CBH H18 SING N N 56 9EO NAA H19 SING N N 57 9EO NAP H21 SING N N 58 9EO NAY H22 SING N N 59 9EO OBB H23 SING N N 60 # # 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 9EO SMILES ACDLabs 12.01 "c5nc(\C(=C1/C(Nc2c1cc(cc2)C(=O)NC(c3ccccc3)CO)=O)c4ccccc4)nc5" 9EO InChI InChI 1.03 "InChI=1S/C27H22N4O3/c32-16-22(17-7-3-1-4-8-17)31-26(33)19-11-12-21-20(15-19)24(27(34)30-21)23(25-28-13-14-29-25)18-9-5-2-6-10-18/h1-15,22,32H,16H2,(H,28,29)(H,30,34)(H,31,33)/b24-23-/t22-/m1/s1" 9EO InChIKey InChI 1.03 ZYTOTYXABPGGHD-PDWGEAQMSA-N 9EO SMILES_CANONICAL CACTVS 3.385 "OC[C@@H](NC(=O)c1ccc2NC(=O)C(\c2c1)=C(/c3[nH]ccn3)c4ccccc4)c5ccccc5" 9EO SMILES CACTVS 3.385 "OC[CH](NC(=O)c1ccc2NC(=O)C(c2c1)=C(c3[nH]ccn3)c4ccccc4)c5ccccc5" 9EO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)[C@@H](CO)NC(=O)c2ccc3c(c2)/C(=C(\c4ccccc4)/c5[nH]ccn5)/C(=O)N3" 9EO SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C(CO)NC(=O)c2ccc3c(c2)C(=C(c4ccccc4)c5[nH]ccn5)C(=O)N3" # # 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 9EO "SYSTEMATIC NAME" ACDLabs 12.01 "(3Z)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-[(1H-imidazol-2-yl)(phenyl)methylidene]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide" 9EO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{Z})-3-[1~{H}-imidazol-2-yl(phenyl)methylidene]-2-oxidanylidene-~{N}-[(1~{S})-2-oxidanyl-1-phenyl-ethyl]-1~{H}-indole-5-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9EO "Create component" 2018-03-28 PDBJ 9EO "Initial release" 2019-04-03 RCSB ##