data_MLW # _chem_comp.id MLW _chem_comp.name "4-chloranyl-5~{H}-cyclohepta[b]indol-10-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H8 Cl N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-18 _chem_comp.pdbx_modified_date 2019-11-29 _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 229.662 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MLW _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 6T6A _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 MLW C4 C1 C 0 1 Y N N 5.651 10.502 27.181 1.102 0.301 0.001 C4 MLW 1 MLW C5 C2 C 0 1 N N N 4.578 11.531 27.024 2.288 1.074 0.000 C5 MLW 2 MLW C6 C3 C 0 1 N N N 4.501 12.224 25.858 3.622 0.610 0.000 C6 MLW 3 MLW C7 C4 C 0 1 Y N N 5.779 9.761 28.324 -0.259 0.854 0.001 C7 MLW 4 MLW C8 C5 C 0 1 Y N N 5.067 9.763 29.493 -0.773 2.152 0.001 C8 MLW 5 MLW C9 C6 C 0 1 Y N N 5.436 8.893 30.499 -2.135 2.347 0.000 C9 MLW 6 MLW C10 C7 C 0 1 Y N N 6.518 8.041 30.329 -2.999 1.261 0.000 C10 MLW 7 MLW C11 C8 C 0 1 Y N N 7.239 8.054 29.146 -2.507 -0.027 0.000 C11 MLW 8 MLW C12 C9 C 0 1 Y N N 6.879 8.923 28.126 -1.131 -0.247 0.000 C12 MLW 9 MLW O O1 O 0 1 N N N 3.738 11.777 27.936 2.140 2.287 -0.001 O MLW 10 MLW C C10 C 0 1 N N N 5.262 12.173 24.739 4.068 -0.678 0.001 C MLW 11 MLW C1 C11 C 0 1 N N N 6.351 11.453 24.345 3.338 -1.868 0.001 C1 MLW 12 MLW C2 C12 C 0 1 N N N 7.039 10.518 24.979 1.988 -2.058 0.001 C2 MLW 13 MLW C3 C13 C 0 1 Y N N 6.671 10.094 26.333 0.966 -1.093 -0.005 C3 MLW 14 MLW N N1 N 0 1 Y N N 7.417 9.137 26.896 -0.372 -1.401 0.000 N MLW 15 MLW CL CL1 CL 0 0 N N N 8.648 6.941 28.954 -3.601 -1.374 -0.000 CL MLW 16 MLW H1 H1 H 0 1 N N N 3.693 12.939 25.816 4.386 1.373 -0.001 H1 MLW 17 MLW H2 H2 H 0 1 N N N 4.231 10.434 29.626 -0.104 2.999 0.001 H2 MLW 18 MLW H3 H3 H 0 1 N N N 4.879 8.875 31.424 -2.534 3.351 0.001 H3 MLW 19 MLW H4 H4 H 0 1 N N N 6.799 7.365 31.123 -4.066 1.426 0.000 H4 MLW 20 MLW H5 H5 H 0 1 N N N 4.928 12.865 23.980 5.142 -0.794 0.001 H5 MLW 21 MLW H6 H6 H 0 1 N N N 6.710 11.684 23.353 3.930 -2.772 0.001 H6 MLW 22 MLW H7 H7 H 0 1 N N N 7.886 10.059 24.491 1.660 -3.087 0.000 H7 MLW 23 MLW H8 H8 H 0 1 N N N 8.208 8.674 26.495 -0.733 -2.302 0.008 H8 MLW 24 # # 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 MLW C1 C SING N N 1 MLW C1 C2 DOUB N N 2 MLW C C6 DOUB N N 3 MLW C2 C3 SING N N 4 MLW C6 C5 SING N N 5 MLW C3 N SING Y N 6 MLW C3 C4 DOUB Y N 7 MLW N C12 SING Y N 8 MLW C5 C4 SING N N 9 MLW C5 O DOUB N N 10 MLW C4 C7 SING Y N 11 MLW C12 C7 DOUB Y N 12 MLW C12 C11 SING Y N 13 MLW C7 C8 SING Y N 14 MLW CL C11 SING N N 15 MLW C11 C10 DOUB Y N 16 MLW C8 C9 DOUB Y N 17 MLW C10 C9 SING Y N 18 MLW C6 H1 SING N N 19 MLW C8 H2 SING N N 20 MLW C9 H3 SING N N 21 MLW C10 H4 SING N N 22 MLW C H5 SING N N 23 MLW C1 H6 SING N N 24 MLW C2 H7 SING N N 25 MLW N H8 SING N N 26 # # 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 MLW InChI InChI 1.03 "InChI=1S/C13H8ClNO/c14-9-5-3-4-8-12-10(15-13(8)9)6-1-2-7-11(12)16/h1-7,15H" MLW InChIKey InChI 1.03 BBOUTVQTMMUARP-UHFFFAOYSA-N MLW SMILES_CANONICAL CACTVS 3.385 "Clc1cccc2c1[nH]c3C=CC=CC(=O)c23" MLW SMILES CACTVS 3.385 "Clc1cccc2c1[nH]c3C=CC=CC(=O)c23" MLW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c3c([nH]c2c(c1)Cl)C=CC=CC3=O" MLW SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c3c([nH]c2c(c1)Cl)C=CC=CC3=O" # _pdbx_chem_comp_identifier.comp_id MLW _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-chloranyl-5~{H}-cyclohepta[b]indol-10-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MLW "Create component" 2019-10-18 PDBE MLW "Initial release" 2019-12-04 RCSB ##