data_KHC # _chem_comp.id KHC _chem_comp.name "(4~{S})-7,8-bis(chloranyl)-9-methyl-1-oxidanylidene-spiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H16 Cl2 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-24 _chem_comp.pdbx_modified_date 2020-07-10 _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 363.241 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KHC _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 6YTG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 KHC CL1 CL1 CL 0 0 N N N 4.741 13.812 24.741 4.027 1.662 0.064 CL1 KHC 1 KHC C15 C1 C 0 1 Y N N 4.136 12.636 23.646 3.034 0.239 0.104 C15 KHC 2 KHC C14 C2 C 0 1 Y N N 3.623 11.442 24.127 3.576 -1.018 0.320 C14 KHC 3 KHC CL CL2 CL 0 0 N N N 3.612 11.110 25.815 5.290 -1.164 0.555 CL KHC 4 KHC C13 C3 C 0 1 Y N N 3.136 10.484 23.263 2.794 -2.163 0.355 C13 KHC 5 KHC C12 C4 C 0 1 Y N N 3.166 10.704 21.909 1.435 -2.126 0.178 C12 KHC 6 KHC C16 C5 C 0 1 Y N N 4.161 12.864 22.270 1.653 0.309 -0.075 C16 KHC 7 KHC N N1 N 0 1 Y N N 4.612 13.933 21.514 0.822 1.370 -0.304 N KHC 8 KHC C C6 C 0 1 N N N 5.245 15.133 22.042 1.232 2.771 -0.418 C KHC 9 KHC C11 C7 C 0 1 Y N N 3.676 11.884 21.395 0.854 -0.868 -0.047 C11 KHC 10 KHC C10 C8 C 0 1 Y N N 3.835 12.409 20.075 -0.463 -0.468 -0.269 C10 KHC 11 KHC C1 C9 C 0 1 Y N N 4.392 13.643 20.185 -0.464 0.898 -0.408 C1 KHC 12 KHC C8 C10 C 0 1 N N S 3.308 11.946 18.737 -1.734 -1.272 -0.361 C8 KHC 13 KHC C9 C11 C 0 1 N N N 3.052 10.526 18.728 -1.955 -1.686 -1.756 C9 KHC 14 KHC N3 N2 N 0 1 N N N 2.757 9.439 18.693 -2.125 -2.007 -2.833 N3 KHC 15 KHC C3 C12 C 0 1 N N N 4.162 12.421 17.567 -2.907 -0.406 0.109 C3 KHC 16 KHC N1 N3 N 0 1 N N N 4.368 13.849 17.829 -2.872 0.929 -0.482 N1 KHC 17 KHC C2 C13 C 0 1 N N N 4.550 14.470 19.009 -1.723 1.627 -0.638 C2 KHC 18 KHC O O1 O 0 1 N N N 4.858 15.684 19.055 -1.732 2.807 -0.930 O KHC 19 KHC C7 C14 C 0 1 N N N 3.308 12.194 16.312 -2.836 -0.283 1.636 C7 KHC 20 KHC C6 C15 C 0 1 N N N 4.056 12.508 15.033 -4.042 0.517 2.134 C6 KHC 21 KHC N2 N4 N 0 1 N N N 5.376 11.847 15.000 -5.281 -0.166 1.742 N2 KHC 22 KHC C5 C16 C 0 1 N N N 6.188 12.276 16.143 -5.394 -0.264 0.281 C5 KHC 23 KHC C4 C17 C 0 1 N N N 5.562 11.804 17.440 -4.228 -1.088 -0.268 C4 KHC 24 KHC H1 H1 H 0 1 N N N 2.731 9.561 23.652 3.272 -3.116 0.528 H1 KHC 25 KHC H2 H2 H 0 1 N N N 2.788 9.948 21.237 0.838 -3.026 0.209 H2 KHC 26 KHC H3 H3 H 0 1 N N N 5.278 15.078 23.140 1.461 2.999 -1.459 H3 KHC 27 KHC H4 H4 H 0 1 N N N 6.269 15.211 21.648 0.424 3.416 -0.073 H4 KHC 28 KHC H5 H5 H 0 1 N N N 4.666 16.017 21.737 2.119 2.941 0.194 H5 KHC 29 KHC H6 H6 H 0 1 N N N 2.333 12.440 18.612 -1.655 -2.154 0.273 H6 KHC 30 KHC H7 H7 H 0 1 N N N 4.374 14.441 17.023 -3.703 1.329 -0.783 H7 KHC 31 KHC H8 H8 H 0 1 N N N 2.420 12.841 16.369 -2.850 -1.278 2.083 H8 KHC 32 KHC H9 H9 H 0 1 N N N 2.993 11.140 16.286 -1.917 0.229 1.918 H9 KHC 33 KHC H10 H10 H 0 1 N N N 4.200 13.596 14.961 -4.001 0.599 3.220 H10 KHC 34 KHC H11 H11 H 0 1 N N N 3.461 12.159 14.176 -4.023 1.514 1.693 H11 KHC 35 KHC H12 H12 H 0 1 N N N 5.250 10.856 15.038 -5.344 -1.077 2.171 H12 KHC 36 KHC H14 H14 H 0 1 N N N 7.198 11.849 16.051 -6.335 -0.749 0.021 H14 KHC 37 KHC H15 H15 H 0 1 N N N 6.253 13.374 16.150 -5.369 0.735 -0.153 H15 KHC 38 KHC H16 H16 H 0 1 N N N 5.483 10.707 17.435 -4.307 -1.153 -1.354 H16 KHC 39 KHC H17 H17 H 0 1 N N N 6.185 12.123 18.289 -4.256 -2.090 0.160 H17 KHC 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 KHC N2 C6 SING N N 1 KHC N2 C5 SING N N 2 KHC C6 C7 SING N N 3 KHC C5 C4 SING N N 4 KHC C7 C3 SING N N 5 KHC C4 C3 SING N N 6 KHC C3 N1 SING N N 7 KHC C3 C8 SING N N 8 KHC N1 C2 SING N N 9 KHC N3 C9 TRIP N N 10 KHC C9 C8 SING N N 11 KHC C8 C10 SING N N 12 KHC C2 O DOUB N N 13 KHC C2 C1 SING N N 14 KHC C10 C1 DOUB Y N 15 KHC C10 C11 SING Y N 16 KHC C1 N SING Y N 17 KHC C11 C12 DOUB Y N 18 KHC C11 C16 SING Y N 19 KHC N C SING N N 20 KHC N C16 SING Y N 21 KHC C12 C13 SING Y N 22 KHC C16 C15 DOUB Y N 23 KHC C13 C14 DOUB Y N 24 KHC C15 C14 SING Y N 25 KHC C15 CL1 SING N N 26 KHC C14 CL SING N N 27 KHC C13 H1 SING N N 28 KHC C12 H2 SING N N 29 KHC C H3 SING N N 30 KHC C H4 SING N N 31 KHC C H5 SING N N 32 KHC C8 H6 SING N N 33 KHC N1 H7 SING N N 34 KHC C7 H8 SING N N 35 KHC C7 H9 SING N N 36 KHC C6 H10 SING N N 37 KHC C6 H11 SING N N 38 KHC N2 H12 SING N N 39 KHC C5 H14 SING N N 40 KHC C5 H15 SING N N 41 KHC C4 H16 SING N N 42 KHC C4 H17 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 KHC InChI InChI 1.03 "InChI=1S/C17H16Cl2N4O/c1-23-14-9(2-3-11(18)13(14)19)12-10(8-20)17(4-6-21-7-5-17)22-16(24)15(12)23/h2-3,10,21H,4-7H2,1H3,(H,22,24)/t10-/m0/s1" KHC InChIKey InChI 1.03 OWAWOKKHZNRHGV-JTQLQIEISA-N KHC SMILES_CANONICAL CACTVS 3.385 "Cn1c2c(Cl)c(Cl)ccc2c3[C@H](C#N)C4(CCNCC4)NC(=O)c13" KHC SMILES CACTVS 3.385 "Cn1c2c(Cl)c(Cl)ccc2c3[CH](C#N)C4(CCNCC4)NC(=O)c13" KHC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1c2c(ccc(c2Cl)Cl)c3c1C(=O)NC4([C@H]3C#N)CCNCC4" KHC SMILES "OpenEye OEToolkits" 2.0.7 "Cn1c2c(ccc(c2Cl)Cl)c3c1C(=O)NC4(C3C#N)CCNCC4" # _pdbx_chem_comp_identifier.comp_id KHC _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(4~{S})-7,8-bis(chloranyl)-9-methyl-1-oxidanylidene-spiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KHC "Create component" 2020-04-24 PDBE KHC "Initial release" 2020-07-15 RCSB ##