data_19E # _chem_comp.id 19E _chem_comp.name "11-chloro-8-methyl-7H-benzo[e]pyrido[4,3-b]indol-3-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H11 Cl N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-21 _chem_comp.pdbx_modified_date 2011-06-04 _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 282.724 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 19E _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 3OWL _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 19E C1 C1 C 0 1 Y N N 23.493 7.444 10.838 -4.019 -0.383 -0.015 C1 19E 1 19E O1 O1 O 0 1 N N N 23.705 7.769 9.531 -5.336 -0.718 -0.014 O1 19E 2 19E C2 C2 C 0 1 Y N N 23.325 8.466 11.763 -3.653 0.944 -0.012 C2 19E 3 19E C3 C3 C 0 1 Y N N 23.102 8.171 13.100 -2.292 1.287 -0.007 C3 19E 4 19E C4 C4 C 0 1 Y N N 23.058 6.834 13.528 -1.318 0.259 -0.006 C4 19E 5 19E C5 C5 C 0 1 Y N N 23.231 5.811 12.591 -1.723 -1.081 -0.009 C5 19E 6 19E C6 C6 C 0 1 Y N N 23.448 6.110 11.248 -3.050 -1.389 -0.014 C6 19E 7 19E C7 C7 C 0 1 Y N N 22.936 9.232 13.995 -1.879 2.633 -0.005 C7 19E 8 19E C8 C8 C 0 1 Y N N 22.720 8.973 15.341 -0.564 2.960 -0.001 C8 19E 9 19E C9 C9 C 0 1 Y N N 22.675 7.650 15.776 0.440 1.982 0.000 C9 19E 10 19E C10 C10 C 0 1 Y N N 22.842 6.595 14.892 0.092 0.631 -0.001 C10 19E 11 19E N11 N11 N 0 1 Y N N 22.479 7.097 17.012 1.821 2.076 0.003 N11 19E 12 19E C12 C12 C 0 1 Y N N 22.510 5.736 16.994 2.385 0.823 0.003 C12 19E 13 19E C13 C13 C 0 1 Y N N 22.729 5.346 15.683 1.347 -0.129 0.002 C13 19E 14 19E C14 C14 C 0 1 Y N N 22.365 4.778 17.991 3.700 0.360 0.005 C14 19E 15 19E C15 C15 C 0 1 N N N 22.120 5.174 19.428 4.853 1.330 0.009 C15 19E 16 19E C16 C16 C 0 1 Y N N 22.441 3.439 17.636 3.930 -0.998 0.004 C16 19E 17 19E N17 N17 N 0 1 Y N N 22.657 3.084 16.361 2.932 -1.867 0.001 N17 19E 18 19E C18 C18 C 0 1 Y N N 22.807 3.975 15.364 1.670 -1.484 0.001 C18 19E 19 19E CL18 CL18 CL 0 0 N N N 23.073 3.285 13.756 0.406 -2.674 -0.004 CL18 19E 20 19E HO1 HO1 H 0 1 N N N 23.704 8.714 9.435 -5.717 -0.813 0.869 HO1 19E 21 19E H2 H2 H 0 1 N N N 23.368 9.496 11.440 -4.408 1.716 -0.014 H2 19E 22 19E H5 H5 H 0 1 N N N 23.196 4.780 12.911 -0.985 -1.869 -0.008 H5 19E 23 19E H6 H6 H 0 1 N N N 23.581 5.315 10.529 -3.357 -2.424 -0.016 H6 19E 24 19E H7 H7 H 0 1 N N N 22.976 10.251 13.640 -2.622 3.417 -0.006 H7 19E 25 19E H8 H8 H 0 1 N N N 22.589 9.785 16.041 -0.282 4.003 0.001 H8 19E 26 19E H15 H15 H 0 1 N N N 21.038 5.254 19.608 5.129 1.563 1.037 H15 19E 27 19E H15A H15A H 0 0 N N N 22.547 4.412 20.096 5.705 0.884 -0.504 H15A 19E 28 19E H15B H15B H 0 0 N N N 22.597 6.145 19.627 4.559 2.246 -0.505 H15B 19E 29 19E H16 H16 H 0 1 N N N 22.325 2.677 18.392 4.947 -1.362 0.005 H16 19E 30 19E HN11 HN11 H 0 0 N N N 22.329 7.636 17.841 2.320 2.908 0.004 HN11 19E 31 # 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 19E O1 C1 SING N N 1 19E C1 C6 DOUB Y N 2 19E C1 C2 SING Y N 3 19E O1 HO1 SING N N 4 19E C2 C3 DOUB Y N 5 19E C2 H2 SING N N 6 19E C3 C4 SING Y N 7 19E C3 C7 SING Y N 8 19E C5 C4 DOUB Y N 9 19E C4 C10 SING Y N 10 19E C6 C5 SING Y N 11 19E C5 H5 SING N N 12 19E C6 H6 SING N N 13 19E C7 C8 DOUB Y N 14 19E C7 H7 SING N N 15 19E C8 C9 SING Y N 16 19E C8 H8 SING N N 17 19E C10 C9 DOUB Y N 18 19E C9 N11 SING Y N 19 19E C10 C13 SING Y N 20 19E C12 N11 SING Y N 21 19E C13 C12 SING Y N 22 19E C12 C14 DOUB Y N 23 19E C18 C13 DOUB Y N 24 19E C16 C14 SING Y N 25 19E C14 C15 SING N N 26 19E C15 H15 SING N N 27 19E C15 H15A SING N N 28 19E C15 H15B SING N N 29 19E N17 C16 DOUB Y N 30 19E C16 H16 SING N N 31 19E C18 N17 SING Y N 32 19E CL18 C18 SING N N 33 19E N11 HN11 SING N N 34 # 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 19E SMILES ACDLabs 12.01 "Clc4ncc(c3c4c1c(ccc2cc(O)ccc12)n3)C" 19E SMILES_CANONICAL CACTVS 3.370 "Cc1cnc(Cl)c2c1[nH]c3ccc4cc(O)ccc4c23" 19E SMILES CACTVS 3.370 "Cc1cnc(Cl)c2c1[nH]c3ccc4cc(O)ccc4c23" 19E SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1cnc(c2c1[nH]c3c2c4ccc(cc4cc3)O)Cl" 19E SMILES "OpenEye OEToolkits" 1.7.0 "Cc1cnc(c2c1[nH]c3c2c4ccc(cc4cc3)O)Cl" 19E InChI InChI 1.03 "InChI=1S/C16H11ClN2O/c1-8-7-18-16(17)14-13-11-4-3-10(20)6-9(11)2-5-12(13)19-15(8)14/h2-7,19-20H,1H3" 19E InChIKey InChI 1.03 WGZZCINOMPRGRY-UHFFFAOYSA-N # 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 19E "SYSTEMATIC NAME" ACDLabs 12.01 "11-chloro-8-methyl-7H-benzo[e]pyrido[4,3-b]indol-3-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 19E "Create component" 2010-09-21 RCSB 19E "Modify aromatic_flag" 2011-06-04 RCSB 19E "Modify descriptor" 2011-06-04 RCSB #