data_9CA # _chem_comp.id 9CA _chem_comp.name 9H-CARBAZOLE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H9 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-02-14 _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 167.207 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9CA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2DE7 _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 9CA C9A C9A C 0 1 Y N N 0.663 23.176 47.793 1.135 -0.867 0.000 C9A 9CA 1 9CA C1 C1 C 0 1 Y N N 0.369 23.120 46.434 2.492 -1.176 0.001 C1 9CA 2 9CA C2 C2 C 0 1 Y N N 0.091 24.289 45.731 3.430 -0.165 0.001 C2 9CA 3 9CA C3 C3 C 0 1 Y N N 0.105 25.517 46.387 3.034 1.163 0.000 C3 9CA 4 9CA C4 C4 C 0 1 Y N N 0.397 25.576 47.747 1.695 1.489 0.000 C4 9CA 5 9CA C4A C4A C 0 1 Y N N 0.676 24.405 48.447 0.737 0.478 -0.001 C4A 9CA 6 9CA C4B C4B C 0 1 Y N N 1.009 24.147 49.770 -0.737 0.478 0.000 C4B 9CA 7 9CA C5 C5 C 0 1 Y N N 1.194 24.965 50.881 -1.695 1.489 0.000 C5 9CA 8 9CA C6 C6 C 0 1 Y N N 1.563 24.404 52.101 -3.034 1.163 0.001 C6 9CA 9 9CA C7 C7 C 0 1 Y N N 1.744 23.028 52.206 -3.430 -0.165 0.001 C7 9CA 10 9CA C8 C8 C 0 1 Y N N 1.557 22.212 51.093 -2.492 -1.176 0.001 C8 9CA 11 9CA C8A C8A C 0 1 Y N N 1.188 22.771 49.873 -1.135 -0.867 -0.005 C8A 9CA 12 9CA N9 N9 N 0 1 Y N N 0.971 22.229 48.676 0.000 -1.658 0.001 N9 9CA 13 9CA H1 H1 H 0 1 N N N 0.356 22.168 45.924 2.811 -2.208 0.001 H1 9CA 14 9CA H2 H2 H 0 1 N N N -0.136 24.243 44.676 4.481 -0.411 0.001 H2 9CA 15 9CA H3 H3 H 0 1 N N N -0.111 26.424 45.841 3.779 1.946 0.000 H3 9CA 16 9CA H4 H4 H 0 1 N N N 0.407 26.528 48.258 1.389 2.525 0.000 H4 9CA 17 9CA H5 H5 H 0 1 N N N 1.052 26.032 50.797 -1.389 2.525 0.000 H5 9CA 18 9CA H6 H6 H 0 1 N N N 1.709 25.036 52.965 -3.779 1.946 0.001 H6 9CA 19 9CA H7 H7 H 0 1 N N N 2.030 22.592 53.152 -4.481 -0.411 0.003 H7 9CA 20 9CA H8 H8 H 0 1 N N N 1.698 21.145 51.177 -2.811 -2.208 0.002 H8 9CA 21 9CA HN9 HN9 H 0 1 N N N 1.031 21.252 48.470 0.000 -2.628 0.002 HN9 9CA 22 # 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 9CA C9A C1 DOUB Y N 1 9CA C9A C4A SING Y N 2 9CA C9A N9 SING Y N 3 9CA C1 C2 SING Y N 4 9CA C1 H1 SING N N 5 9CA C2 C3 DOUB Y N 6 9CA C2 H2 SING N N 7 9CA C3 C4 SING Y N 8 9CA C3 H3 SING N N 9 9CA C4 C4A DOUB Y N 10 9CA C4 H4 SING N N 11 9CA C4A C4B SING Y N 12 9CA C4B C5 DOUB Y N 13 9CA C4B C8A SING Y N 14 9CA C5 C6 SING Y N 15 9CA C5 H5 SING N N 16 9CA C6 C7 DOUB Y N 17 9CA C6 H6 SING N N 18 9CA C7 C8 SING Y N 19 9CA C7 H7 SING N N 20 9CA C8 C8A DOUB Y N 21 9CA C8 H8 SING N N 22 9CA C8A N9 SING Y N 23 9CA N9 HN9 SING N N 24 # 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 9CA SMILES ACDLabs 10.04 "c1cccc3c1c2c(cccc2)n3" 9CA SMILES_CANONICAL CACTVS 3.341 "[nH]1c2ccccc2c3ccccc13" 9CA SMILES CACTVS 3.341 "[nH]1c2ccccc2c3ccccc13" 9CA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c3ccccc3[nH]2" 9CA SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c3ccccc3[nH]2" 9CA InChI InChI 1.03 "InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H" 9CA InChIKey InChI 1.03 UJOBWOGCFQCDNV-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 9CA "SYSTEMATIC NAME" ACDLabs 10.04 9H-carbazole 9CA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 9H-carbazole # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9CA "Create component" 2006-02-14 RCSB 9CA "Modify descriptor" 2011-06-04 RCSB #