data_93W # _chem_comp.id 93W _chem_comp.name "(2~{R})-2-[(1-chloranyl-4-oxidanyl-isoquinolin-3-yl)carbonylamino]-3-(1~{H}-indol-3-yl)propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H16 Cl N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-17 _chem_comp.pdbx_modified_date 2017-05-12 _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 409.822 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 93W _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 5NAI _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 93W C24 C1 C 0 1 Y N N 15.876 -13.431 18.296 -2.494 -1.406 -1.519 C24 93W 1 93W C19 C2 C 0 1 N N N 17.311 -15.347 17.306 -2.984 1.086 -1.341 C19 93W 2 93W C20 C3 C 0 1 Y N N 16.380 -14.140 17.224 -3.155 -0.368 -0.981 C20 93W 3 93W C21 C4 C 0 1 Y N N 15.831 -13.530 16.076 -4.072 -0.916 0.020 C21 93W 4 93W C16 C5 C 0 1 N N N 19.181 -14.048 18.419 -1.917 3.216 -0.655 C16 93W 5 93W O11 O1 O 0 1 N N N 22.148 -16.307 13.443 2.129 1.140 2.524 O11 93W 6 93W C12 C6 C 0 1 N N N 20.283 -15.150 15.314 0.218 1.152 0.463 C12 93W 7 93W C10 C7 C 0 1 Y N N 21.188 -15.439 12.971 2.457 0.570 1.340 C10 93W 8 93W C01 C8 C 0 1 Y N N 20.997 -14.568 8.878 6.187 -1.202 0.681 C01 93W 9 93W C02 C9 C 0 1 Y N N 21.954 -15.466 9.318 5.903 -0.630 1.918 C02 93W 10 93W C03 C10 C 0 1 Y N N 22.038 -15.770 10.670 4.695 -0.046 2.159 C03 93W 11 93W C04 C11 C 0 1 Y N N 21.154 -15.153 11.594 3.727 -0.020 1.148 C04 93W 12 93W C05 C12 C 0 1 Y N N 20.205 -14.270 11.160 4.014 -0.602 -0.113 C05 93W 13 93W C06 C13 C 0 1 Y N N 20.127 -13.972 9.782 5.266 -1.194 -0.325 C06 93W 14 93W C07 C14 C 0 1 Y N N 19.337 -13.682 12.115 3.027 -0.568 -1.120 C07 93W 15 93W N08 N1 N 0 1 Y N N 19.410 -13.970 13.399 1.867 -0.008 -0.891 N08 93W 16 93W C09 C15 C 0 1 Y N N 20.333 -14.798 13.848 1.551 0.547 0.284 C09 93W 17 93W O13 O2 O 0 1 N N N 21.037 -15.905 15.838 -0.080 1.664 1.525 O13 93W 18 93W N14 N2 N 0 1 N N N 19.112 -14.634 15.980 -0.670 1.137 -0.551 N14 93W 19 93W C15 C16 C 0 1 N N R 18.816 -15.033 17.321 -1.994 1.738 -0.373 C15 93W 20 93W O17 O3 O 0 1 N N N 18.931 -14.384 19.598 -3.018 3.977 -0.554 O17 93W 21 93W O18 O4 O 0 1 N N N 19.734 -12.954 18.176 -0.863 3.717 -0.971 O18 93W 22 93W C22 C17 C 0 1 Y N N 15.039 -12.482 16.524 -3.879 -2.310 0.003 C22 93W 23 93W N23 N3 N 0 1 Y N N 15.097 -12.452 17.865 -2.919 -2.575 -0.947 N23 93W 24 93W C25 C18 C 0 1 Y N N 14.353 -11.651 15.622 -4.624 -3.111 0.862 C25 93W 25 93W C26 C19 C 0 1 Y N N 14.470 -11.894 14.270 -5.538 -2.534 1.716 C26 93W 26 93W C27 C20 C 0 1 Y N N 15.262 -12.949 13.813 -5.725 -1.159 1.729 C27 93W 27 93W C28 C21 C 0 1 Y N N 15.950 -13.771 14.696 -4.999 -0.352 0.898 C28 93W 28 93W CL1 CL1 CL 0 0 N N N 18.106 -12.521 11.617 3.354 -1.273 -2.672 CL1 93W 29 93W H1 H1 H 0 1 N N N 16.087 -13.644 19.334 -1.743 -1.331 -2.291 H1 93W 30 93W H2 H2 H 0 1 N N N 17.072 -15.895 18.229 -2.603 1.166 -2.359 H2 93W 31 93W H3 H3 H 0 1 N N N 17.109 -15.988 16.436 -3.947 1.592 -1.272 H3 93W 32 93W H4 H4 H 0 1 N N N 22.044 -16.415 14.381 1.720 0.531 3.154 H4 93W 33 93W H5 H5 H 0 1 N N N 20.926 -14.330 7.827 7.151 -1.658 0.515 H5 93W 34 93W H6 H6 H 0 1 N N N 22.631 -15.927 8.614 6.650 -0.650 2.697 H6 93W 35 93W H7 H7 H 0 1 N N N 22.776 -16.476 11.019 4.486 0.395 3.123 H7 93W 36 93W H8 H8 H 0 1 N N N 19.383 -13.274 9.427 5.501 -1.641 -1.280 H8 93W 37 93W H9 H9 H 0 1 N N N 18.507 -13.997 15.503 -0.433 0.728 -1.398 H9 93W 38 93W H10 H10 H 0 1 N N N 19.344 -15.974 17.532 -2.331 1.580 0.651 H10 93W 39 93W H11 H11 H 0 1 N N N 19.222 -13.701 20.191 -2.919 4.920 -0.744 H11 93W 40 93W H12 H12 H 0 1 N N N 14.624 -11.791 18.448 -2.587 -3.458 -1.173 H12 93W 41 93W H13 H13 H 0 1 N N N 13.744 -10.835 15.982 -4.486 -4.182 0.859 H13 93W 42 93W H14 H14 H 0 1 N N N 13.948 -11.267 13.563 -6.116 -3.158 2.382 H14 93W 43 93W H15 H15 H 0 1 N N N 15.341 -13.130 12.751 -6.445 -0.723 2.405 H15 93W 44 93W H16 H16 H 0 1 N N N 16.565 -14.580 14.330 -5.150 0.717 0.914 H16 93W 45 # 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 93W C01 C02 DOUB Y N 1 93W C01 C06 SING Y N 2 93W C02 C03 SING Y N 3 93W C06 C05 DOUB Y N 4 93W C03 C04 DOUB Y N 5 93W C05 C04 SING Y N 6 93W C05 C07 SING Y N 7 93W C04 C10 SING Y N 8 93W CL1 C07 SING N N 9 93W C07 N08 DOUB Y N 10 93W C10 O11 SING N N 11 93W C10 C09 DOUB Y N 12 93W N08 C09 SING Y N 13 93W C27 C26 DOUB Y N 14 93W C27 C28 SING Y N 15 93W C09 C12 SING N N 16 93W C26 C25 SING Y N 17 93W C28 C21 DOUB Y N 18 93W C12 O13 DOUB N N 19 93W C12 N14 SING N N 20 93W C25 C22 DOUB Y N 21 93W N14 C15 SING N N 22 93W C21 C22 SING Y N 23 93W C21 C20 SING Y N 24 93W C22 N23 SING Y N 25 93W C20 C19 SING N N 26 93W C20 C24 DOUB Y N 27 93W C19 C15 SING N N 28 93W C15 C16 SING N N 29 93W N23 C24 SING Y N 30 93W O18 C16 DOUB N N 31 93W C16 O17 SING N N 32 93W C24 H1 SING N N 33 93W C19 H2 SING N N 34 93W C19 H3 SING N N 35 93W O11 H4 SING N N 36 93W C01 H5 SING N N 37 93W C02 H6 SING N N 38 93W C03 H7 SING N N 39 93W C06 H8 SING N N 40 93W N14 H9 SING N N 41 93W C15 H10 SING N N 42 93W O17 H11 SING N N 43 93W N23 H12 SING N N 44 93W C25 H13 SING N N 45 93W C26 H14 SING N N 46 93W C27 H15 SING N N 47 93W C28 H16 SING N N 48 # 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 93W InChI InChI 1.03 "InChI=1S/C21H16ClN3O4/c22-19-14-7-2-1-6-13(14)18(26)17(25-19)20(27)24-16(21(28)29)9-11-10-23-15-8-4-3-5-12(11)15/h1-8,10,16,23,26H,9H2,(H,24,27)(H,28,29)/t16-/m1/s1" 93W InChIKey InChI 1.03 PVDFWPDMZYPBMH-MRXNPFEDSA-N 93W SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c3nc(Cl)c4ccccc4c3O" 93W SMILES CACTVS 3.385 "OC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)c3nc(Cl)c4ccccc4c3O" 93W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)c(c(nc2Cl)C(=O)N[C@H](Cc3c[nH]c4c3cccc4)C(=O)O)O" 93W SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)c(c(nc2Cl)C(=O)NC(Cc3c[nH]c4c3cccc4)C(=O)O)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 93W "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-2-[(1-chloranyl-4-oxidanyl-isoquinolin-3-yl)carbonylamino]-3-(1~{H}-indol-3-yl)propanoic 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 93W "Create component" 2017-04-17 EBI 93W "Initial release" 2017-05-17 RCSB #