data_6VT # _chem_comp.id 6VT _chem_comp.name "6-chloranyl-5-[4-(1-oxidanylcyclobutyl)phenyl]-1~{H}-indole-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H16 Cl N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-06 _chem_comp.pdbx_modified_date 2016-08-12 _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 341.788 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6VT _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 5KQ5 _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 6VT C4 C1 C 0 1 Y N N 45.265 -80.792 -39.409 -1.722 -0.398 -0.015 C4 6VT 1 6VT C7 C2 C 0 1 Y N N 42.248 -78.786 -39.667 -5.328 0.159 -0.052 C7 6VT 2 6VT C6 C3 C 0 1 Y N N 44.468 -78.541 -39.694 -3.416 1.334 0.037 C6 6VT 3 6VT C9 C4 C 0 1 Y N N 47.690 -81.339 -39.317 0.695 0.190 0.059 C9 6VT 4 6VT C13 C5 C 0 1 Y N N 49.812 -82.030 -38.376 2.920 0.428 -0.810 C13 6VT 5 6VT C8 C6 C 0 1 Y N N 42.759 -80.052 -39.499 -4.331 -0.771 -0.086 C8 6VT 6 6VT C18 C7 C 0 1 N N N 52.235 -83.829 -38.454 5.760 0.163 0.569 C18 6VT 7 6VT C16 C8 C 0 1 N N N 51.429 -84.908 -40.136 5.500 -0.801 -1.300 C16 6VT 8 6VT C19 C9 C 0 1 N N N 42.016 -81.326 -39.346 -4.491 -2.228 -0.164 C19 6VT 9 6VT C1 C10 C 0 1 Y N N 46.589 -80.343 -39.453 -0.737 0.579 0.051 C1 6VT 10 6VT C2 C11 C 0 1 Y N N 46.809 -78.968 -39.620 -1.094 1.930 0.110 C2 6VT 11 6VT C3 C12 C 0 1 Y N N 45.767 -78.069 -39.745 -2.419 2.303 0.103 C3 6VT 12 6VT C5 C13 C 0 1 Y N N 44.198 -79.912 -39.521 -3.061 -0.023 -0.028 C5 6VT 13 6VT N1 N1 N 0 1 Y N N 43.264 -77.882 -39.782 -4.794 1.402 0.020 N1 6VT 14 6VT C10 C14 C 0 1 Y N N 47.646 -82.556 -39.996 1.148 -0.790 0.941 C10 6VT 15 6VT C11 C15 C 0 1 Y N N 48.656 -83.490 -39.861 2.480 -1.152 0.940 C11 6VT 16 6VT C12 C16 C 0 1 Y N N 49.753 -83.248 -39.045 3.364 -0.545 0.067 C12 6VT 17 6VT C14 C17 C 0 1 Y N N 48.797 -81.097 -38.502 1.590 0.798 -0.819 C14 6VT 18 6VT CL1 CL1 CL 0 0 N N N 48.422 -78.348 -39.653 0.143 3.146 0.193 CL1 6VT 19 6VT C15 C18 C 0 1 N N N 50.821 -84.320 -38.839 4.817 -0.945 0.071 C15 6VT 20 6VT C17 C19 C 0 1 N N N 52.838 -84.597 -39.628 6.731 -0.269 -0.542 C17 6VT 21 6VT O1 O1 O 0 1 N N N 50.350 -85.404 -38.034 5.042 -2.212 0.692 O1 6VT 22 6VT O2 O2 O 0 1 N N N 42.604 -82.415 -39.253 -5.725 -2.769 -0.211 O2 6VT 23 6VT O3 O3 O 0 1 N N N 40.703 -81.207 -39.342 -3.510 -2.946 -0.187 O3 6VT 24 6VT H1 H1 H 0 1 N N N 45.069 -81.847 -39.285 -1.449 -1.442 -0.061 H1 6VT 25 6VT H2 H2 H 0 1 N N N 41.196 -78.543 -39.703 -6.385 -0.062 -0.080 H2 6VT 26 6VT H3 H3 H 0 1 N N N 50.663 -81.809 -37.749 3.615 0.899 -1.490 H3 6VT 27 6VT H4 H4 H 0 1 N N N 52.577 -84.179 -37.469 5.361 1.169 0.435 H4 6VT 28 6VT H5 H5 H 0 1 N N N 52.363 -82.738 -38.521 6.143 -0.009 1.575 H5 6VT 29 6VT H6 H6 H 0 1 N N N 51.151 -84.361 -41.049 5.674 -1.752 -1.803 H6 6VT 30 6VT H7 H7 H 0 1 N N N 51.231 -85.981 -40.277 5.030 -0.058 -1.945 H7 6VT 31 6VT H8 H8 H 0 1 N N N 45.964 -77.016 -39.880 -2.685 3.349 0.153 H8 6VT 32 6VT H9 H9 H 0 1 N N N 43.151 -76.897 -39.910 -5.308 2.224 0.054 H9 6VT 33 6VT H10 H10 H 0 1 N N N 46.807 -82.773 -40.640 0.459 -1.264 1.624 H10 6VT 34 6VT H11 H11 H 0 1 N N N 48.591 -84.424 -40.399 2.832 -1.911 1.623 H11 6VT 35 6VT H12 H12 H 0 1 N N N 48.863 -80.165 -37.960 1.243 1.554 -1.507 H12 6VT 36 6VT H13 H13 H 0 1 N N N 53.418 -85.485 -39.335 7.224 0.566 -1.041 H13 6VT 37 6VT H14 H14 H 0 1 N N N 53.437 -83.977 -40.312 7.426 -1.050 -0.236 H14 6VT 38 6VT H15 H15 H 0 1 N N N 49.973 -85.063 -37.232 4.615 -2.309 1.554 H15 6VT 39 6VT H16 H16 H 0 1 N N N 41.966 -83.115 -39.182 -5.780 -3.733 -0.262 H16 6VT 40 # 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 6VT C16 C17 SING N N 1 6VT C16 C15 SING N N 2 6VT C10 C11 DOUB Y N 3 6VT C10 C9 SING Y N 4 6VT C11 C12 SING Y N 5 6VT N1 C6 SING Y N 6 6VT N1 C7 SING Y N 7 6VT C3 C6 DOUB Y N 8 6VT C3 C2 SING Y N 9 6VT C6 C5 SING Y N 10 6VT C7 C8 DOUB Y N 11 6VT CL1 C2 SING N N 12 6VT C17 C18 SING N N 13 6VT C2 C1 DOUB Y N 14 6VT C5 C8 SING Y N 15 6VT C5 C4 DOUB Y N 16 6VT C8 C19 SING N N 17 6VT C1 C4 SING Y N 18 6VT C1 C9 SING N N 19 6VT C19 O3 DOUB N N 20 6VT C19 O2 SING N N 21 6VT C9 C14 DOUB Y N 22 6VT C12 C15 SING N N 23 6VT C12 C13 DOUB Y N 24 6VT C15 C18 SING N N 25 6VT C15 O1 SING N N 26 6VT C14 C13 SING Y N 27 6VT C4 H1 SING N N 28 6VT C7 H2 SING N N 29 6VT C13 H3 SING N N 30 6VT C18 H4 SING N N 31 6VT C18 H5 SING N N 32 6VT C16 H6 SING N N 33 6VT C16 H7 SING N N 34 6VT C3 H8 SING N N 35 6VT N1 H9 SING N N 36 6VT C10 H10 SING N N 37 6VT C11 H11 SING N N 38 6VT C14 H12 SING N N 39 6VT C17 H13 SING N N 40 6VT C17 H14 SING N N 41 6VT O1 H15 SING N N 42 6VT O2 H16 SING N N 43 # 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 6VT InChI InChI 1.03 "InChI=1S/C19H16ClNO3/c20-16-9-17-14(15(10-21-17)18(22)23)8-13(16)11-2-4-12(5-3-11)19(24)6-1-7-19/h2-5,8-10,21,24H,1,6-7H2,(H,22,23)" 6VT InChIKey InChI 1.03 FHQXLWCFSUSXBF-UHFFFAOYSA-N 6VT SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1c[nH]c2cc(Cl)c(cc12)c3ccc(cc3)C4(O)CCC4" 6VT SMILES CACTVS 3.385 "OC(=O)c1c[nH]c2cc(Cl)c(cc12)c3ccc(cc3)C4(O)CCC4" 6VT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc(ccc1c2cc3c(cc2Cl)[nH]cc3C(=O)O)C4(CCC4)O" 6VT SMILES "OpenEye OEToolkits" 2.0.5 "c1cc(ccc1c2cc3c(cc2Cl)[nH]cc3C(=O)O)C4(CCC4)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 6VT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "6-chloranyl-5-[4-(1-oxidanylcyclobutyl)phenyl]-1~{H}-indole-3-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 6VT "Create component" 2016-07-06 RCSB 6VT "Initial release" 2016-08-17 RCSB #