data_NRH # _chem_comp.id NRH _chem_comp.name Norharmane _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H8 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 9H-beta-carboline _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-25 _chem_comp.pdbx_modified_date 2020-06-17 _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 168.195 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NRH _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 4K9I _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 NRH C5 C5 C 0 1 Y N N -5.675 -10.343 -16.269 -1.698 1.483 -0.000 C5 NRH 1 NRH C6 C6 C 0 1 Y N N -6.610 -11.335 -15.911 -3.024 1.108 -0.003 C6 NRH 2 NRH N1 N1 N 0 1 Y N N -7.529 -11.846 -16.761 -3.372 -0.167 -0.002 N1 NRH 3 NRH C2 C2 C 0 1 Y N N -7.599 -11.428 -18.055 -2.486 -1.141 0.001 C2 NRH 4 NRH C4 C4 C 0 1 Y N N -5.724 -9.884 -17.585 -0.720 0.488 -0.003 C4 NRH 5 NRH C9 C9 C 0 1 Y N N -4.943 -8.888 -18.330 0.751 0.484 -0.001 C9 NRH 6 NRH C10 C10 C 0 1 Y N N -3.882 -8.057 -17.967 1.715 1.490 0.004 C10 NRH 7 NRH C11 C11 C 0 1 Y N N -3.361 -7.196 -18.952 3.052 1.158 0.004 C11 NRH 8 NRH C3 C3 C 0 1 Y N N -6.714 -10.446 -18.511 -1.125 -0.858 0.004 C3 NRH 9 NRH N7 N7 N 0 1 Y N N -6.526 -9.801 -19.698 0.007 -1.651 0.008 N7 NRH 10 NRH C8 C8 C 0 1 Y N N -5.509 -8.882 -19.700 1.144 -0.863 -0.005 C8 NRH 11 NRH C13 C13 C 0 1 Y N N -4.943 -8.016 -20.650 2.500 -1.178 -0.007 C13 NRH 12 NRH C12 C12 C 0 1 Y N N -3.885 -7.194 -20.262 3.442 -0.173 -0.001 C12 NRH 13 NRH H1 H1 H 0 1 N N N -4.957 -9.958 -15.560 -1.421 2.527 -0.001 H1 NRH 14 NRH H2 H2 H 0 1 N N N -6.591 -11.709 -14.898 -3.792 1.869 -0.005 H2 NRH 15 NRH H3 H3 H 0 1 N N N -8.333 -11.852 -18.724 -2.819 -2.168 0.002 H3 NRH 16 NRH H4 H4 H 0 1 N N N -3.475 -8.074 -16.967 1.415 2.528 0.007 H4 NRH 17 NRH H5 H5 H 0 1 N N N -2.550 -6.529 -18.701 3.800 1.937 0.007 H5 NRH 18 NRH H6 H6 H 0 1 N N N -7.087 -9.985 -20.505 0.004 -2.621 0.009 H6 NRH 19 NRH H7 H7 H 0 1 N N N -5.320 -7.987 -21.662 2.813 -2.212 -0.011 H7 NRH 20 NRH H8 H8 H 0 1 N N N -3.450 -6.529 -20.994 4.492 -0.424 -0.003 H8 NRH 21 # # 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 NRH C13 C12 DOUB Y N 1 NRH C13 C8 SING Y N 2 NRH C12 C11 SING Y N 3 NRH C8 N7 SING Y N 4 NRH C8 C9 DOUB Y N 5 NRH N7 C3 SING Y N 6 NRH C11 C10 DOUB Y N 7 NRH C3 C2 SING Y N 8 NRH C3 C4 DOUB Y N 9 NRH C9 C10 SING Y N 10 NRH C9 C4 SING Y N 11 NRH C2 N1 DOUB Y N 12 NRH C4 C5 SING Y N 13 NRH N1 C6 SING Y N 14 NRH C5 C6 DOUB Y N 15 NRH C5 H1 SING N N 16 NRH C6 H2 SING N N 17 NRH C2 H3 SING N N 18 NRH C10 H4 SING N N 19 NRH C11 H5 SING N N 20 NRH N7 H6 SING N N 21 NRH C13 H7 SING N N 22 NRH C12 H8 SING N N 23 # # 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 NRH SMILES ACDLabs 12.01 "n3ccc2c1c(cccc1)nc2c3" NRH InChI InChI 1.03 "InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H" NRH InChIKey InChI 1.03 AIFRHYZBTHREPW-UHFFFAOYSA-N NRH SMILES_CANONICAL CACTVS 3.370 "[nH]1c2ccccc2c3ccncc13" NRH SMILES CACTVS 3.370 "[nH]1c2ccccc2c3ccncc13" NRH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c3ccncc3[nH]2" NRH SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c3ccncc3[nH]2" # # 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 NRH "SYSTEMATIC NAME" ACDLabs 12.01 9H-beta-carboline NRH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "9H-pyrido[3,4-b]indole" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NRH "Create component" 2013-04-25 RCSB NRH "Initial release" 2013-05-22 RCSB NRH "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NRH _pdbx_chem_comp_synonyms.name 9H-beta-carboline _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##