data_4H5 # _chem_comp.id 4H5 _chem_comp.name "(1-chloro-7-methoxy-9H-beta-carbolin-9-yl)acetonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H10 Cl N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-18 _chem_comp.pdbx_modified_date 2015-03-20 _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 271.702 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4H5 _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 4YU2 _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 4H5 C4 C1 C 0 1 Y N N 8.875 -24.350 28.609 -0.902 1.155 0.098 C4 4H5 1 4H5 C5 C2 C 0 1 Y N N 7.919 -23.310 28.526 0.512 1.556 0.147 C5 4H5 2 4H5 C6 C3 C 0 1 Y N N 7.040 -22.812 29.458 1.183 2.753 0.395 C6 4H5 3 4H5 N1 N1 N 0 1 Y N N 8.926 -23.492 26.597 0.392 -0.647 -0.343 N1 4H5 4 4H5 C7 C4 C 0 1 Y N N 6.211 -21.750 29.064 2.561 2.762 0.356 C7 4H5 5 4H5 C8 C5 C 0 1 Y N N 7.177 -21.775 26.951 2.653 0.505 -0.147 C8 4H5 6 4H5 N2 N2 N 0 1 N N N 11.481 -23.957 24.141 1.092 -3.365 1.558 N2 4H5 7 4H5 C9 C6 C 0 1 Y N N 7.981 -22.819 27.305 1.266 0.403 -0.134 C9 4H5 8 4H5 C10 C7 C 0 1 N N N 9.228 -23.161 25.182 0.793 -2.021 -0.657 C10 4H5 9 4H5 C11 C8 C 0 1 N N N 10.470 -23.704 24.653 0.961 -2.780 0.593 C11 4H5 10 4H5 C12 C9 C 0 1 Y N N 9.482 -24.467 27.412 -0.916 -0.214 -0.214 C12 4H5 11 4H5 C13 C10 C 0 1 Y N N 10.442 -25.451 27.291 -2.134 -0.876 -0.330 C13 4H5 12 4H5 CL CL1 CL 0 0 N N N 7.266 -21.100 25.324 3.617 -0.900 -0.482 CL 4H5 13 4H5 C1 C11 C 0 1 Y N N 10.742 -26.277 28.374 -3.317 -0.184 -0.147 C1 4H5 14 4H5 O O1 O 0 1 N N N 11.701 -27.259 28.304 -4.504 -0.835 -0.261 O 4H5 15 4H5 C C12 C 0 1 N N N 12.315 -27.646 27.063 -5.689 -0.062 -0.060 C 4H5 16 4H5 C2 C13 C 0 1 Y N N 10.080 -26.123 29.568 -3.299 1.175 0.153 C2 4H5 17 4H5 C3 C14 C 0 1 Y N N 9.130 -25.139 29.687 -2.101 1.840 0.287 C3 4H5 18 4H5 N N3 N 0 1 Y N N 6.305 -21.253 27.827 3.242 1.661 0.090 N 4H5 19 4H5 H1 H1 H 0 1 N N N 6.989 -23.222 30.456 0.633 3.657 0.613 H1 4H5 20 4H5 H2 H2 H 0 1 N N N 5.497 -21.335 29.760 3.093 3.682 0.547 H2 4H5 21 4H5 H3 H3 H 0 1 N N N 9.275 -22.065 25.095 0.023 -2.493 -1.268 H3 4H5 22 4H5 H4 H4 H 0 1 N N N 8.403 -23.543 24.563 1.735 -2.008 -1.205 H4 4H5 23 4H5 H5 H5 H 0 1 N N N 10.963 -25.582 26.354 -2.156 -1.930 -0.563 H5 4H5 24 4H5 H6 H6 H 0 1 N N N 13.048 -28.445 27.249 -5.726 0.744 -0.793 H6 4H5 25 4H5 H7 H7 H 0 1 N N N 11.543 -28.011 26.370 -6.564 -0.701 -0.179 H7 4H5 26 4H5 H8 H8 H 0 1 N N N 12.824 -26.778 26.620 -5.682 0.361 0.945 H8 4H5 27 4H5 H9 H9 H 0 1 N N N 10.304 -26.769 30.404 -4.229 1.707 0.294 H9 4H5 28 4H5 H10 H10 H 0 1 N N N 8.597 -24.995 30.615 -2.091 2.894 0.522 H10 4H5 29 # 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 4H5 N2 C11 TRIP N N 1 4H5 C11 C10 SING N N 2 4H5 C10 N1 SING N N 3 4H5 CL C8 SING N N 4 4H5 N1 C9 SING Y N 5 4H5 N1 C12 SING Y N 6 4H5 C8 C9 DOUB Y N 7 4H5 C8 N SING Y N 8 4H5 C O SING N N 9 4H5 C13 C12 SING Y N 10 4H5 C13 C1 DOUB Y N 11 4H5 C9 C5 SING Y N 12 4H5 C12 C4 DOUB Y N 13 4H5 N C7 DOUB Y N 14 4H5 O C1 SING N N 15 4H5 C1 C2 SING Y N 16 4H5 C5 C4 SING Y N 17 4H5 C5 C6 DOUB Y N 18 4H5 C4 C3 SING Y N 19 4H5 C7 C6 SING Y N 20 4H5 C2 C3 DOUB Y N 21 4H5 C6 H1 SING N N 22 4H5 C7 H2 SING N N 23 4H5 C10 H3 SING N N 24 4H5 C10 H4 SING N N 25 4H5 C13 H5 SING N N 26 4H5 C H6 SING N N 27 4H5 C H7 SING N N 28 4H5 C H8 SING N N 29 4H5 C2 H9 SING N N 30 4H5 C3 H10 SING N N 31 # 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 4H5 SMILES ACDLabs 12.01 "c21ccc(cc1n(c3c2ccnc3Cl)CC#N)OC" 4H5 InChI InChI 1.03 "InChI=1S/C14H10ClN3O/c1-19-9-2-3-10-11-4-6-17-14(15)13(11)18(7-5-16)12(10)8-9/h2-4,6,8H,7H2,1H3" 4H5 InChIKey InChI 1.03 BKIAHCJPMJSHSQ-UHFFFAOYSA-N 4H5 SMILES_CANONICAL CACTVS 3.385 "COc1ccc2c(c1)n(CC#N)c3c(Cl)nccc23" 4H5 SMILES CACTVS 3.385 "COc1ccc2c(c1)n(CC#N)c3c(Cl)nccc23" 4H5 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1ccc2c3ccnc(c3n(c2c1)CC#N)Cl" 4H5 SMILES "OpenEye OEToolkits" 1.9.2 "COc1ccc2c3ccnc(c3n(c2c1)CC#N)Cl" # 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 4H5 "SYSTEMATIC NAME" ACDLabs 12.01 "(1-chloro-7-methoxy-9H-beta-carbolin-9-yl)acetonitrile" 4H5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(1-chloranyl-7-methoxy-pyrido[3,4-b]indol-9-yl)ethanenitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4H5 "Create component" 2015-03-18 EBI 4H5 "Initial release" 2015-03-25 RCSB #