data_9TT # _chem_comp.id 9TT _chem_comp.name 1-methylindol-5-amine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-11 _chem_comp.pdbx_modified_date 2017-08-11 _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 146.189 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9TT _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 5OFM _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 9TT C4 C1 C 0 1 Y N N -28.621 -21.185 -25.591 1.342 1.078 0.001 C4 9TT 1 9TT C5 C2 C 0 1 Y N N -28.680 -20.571 -26.843 -0.044 0.911 0.000 C5 9TT 2 9TT C6 C3 C 0 1 Y N N -28.372 -21.324 -27.982 -0.596 -0.383 -0.000 C6 9TT 3 9TT C7 C4 C 0 1 Y N N -28.971 -19.249 -27.295 -1.180 1.836 0.001 C7 9TT 4 9TT C8 C5 C 0 1 Y N N -28.858 -19.251 -28.636 -2.296 1.090 0.000 C8 9TT 5 9TT C9 C6 C 0 1 N N N -28.289 -20.949 -30.427 -2.931 -1.343 -0.002 C9 9TT 6 9TT N1 N1 N 0 1 Y N N -28.500 -20.507 -29.062 -1.968 -0.238 -0.000 N1 9TT 7 9TT N2 N2 N 0 1 N N N -28.188 -23.157 -24.284 3.554 0.128 -0.003 N2 9TT 8 9TT C3 C7 C 0 1 Y N N -28.274 -22.514 -25.523 2.164 -0.033 0.001 C3 9TT 9 9TT C1 C8 C 0 1 Y N N -28.025 -22.671 -27.921 0.247 -1.489 -0.001 C1 9TT 10 9TT C2 C9 C 0 1 Y N N -27.988 -23.254 -26.679 1.613 -1.313 0.005 C2 9TT 11 9TT H1 H1 H 0 1 N N N -28.843 -20.627 -24.693 1.769 2.070 -0.003 H1 9TT 12 9TT H2 H2 H 0 1 N N N -29.233 -18.404 -26.676 -1.129 2.915 0.002 H2 9TT 13 9TT H3 H3 H 0 1 N N N -29.023 -18.398 -29.277 -3.303 1.480 0.001 H3 9TT 14 9TT H4 H4 H 0 1 N N N -28.011 -22.013 -30.429 -3.170 -1.616 -1.030 H4 9TT 15 9TT H5 H5 H 0 1 N N N -29.215 -20.811 -31.004 -2.499 -2.202 0.511 H5 9TT 16 9TT H6 H6 H 0 1 N N N -27.481 -20.358 -30.883 -3.841 -1.032 0.512 H6 9TT 17 9TT H7 H7 H 0 1 N N N -28.417 -22.511 -23.556 3.940 1.018 -0.006 H7 9TT 18 9TT H8 H8 H 0 1 N N N -28.828 -23.925 -24.262 4.133 -0.651 -0.004 H8 9TT 19 9TT H9 H9 H 0 1 N N N -27.795 -23.234 -28.814 -0.169 -2.485 -0.002 H9 9TT 20 9TT H10 H10 H 0 1 N N N -27.734 -24.300 -26.591 2.263 -2.176 0.005 H10 9TT 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 9TT C9 N1 SING N N 1 9TT N1 C8 SING Y N 2 9TT N1 C6 SING Y N 3 9TT C8 C7 DOUB Y N 4 9TT C6 C1 DOUB Y N 5 9TT C6 C5 SING Y N 6 9TT C1 C2 SING Y N 7 9TT C7 C5 SING Y N 8 9TT C5 C4 DOUB Y N 9 9TT C2 C3 DOUB Y N 10 9TT C4 C3 SING Y N 11 9TT C3 N2 SING N N 12 9TT C4 H1 SING N N 13 9TT C7 H2 SING N N 14 9TT C8 H3 SING N N 15 9TT C9 H4 SING N N 16 9TT C9 H5 SING N N 17 9TT C9 H6 SING N N 18 9TT N2 H7 SING N N 19 9TT N2 H8 SING N N 20 9TT C1 H9 SING N N 21 9TT C2 H10 SING N N 22 # 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 9TT InChI InChI 1.03 "InChI=1S/C9H10N2/c1-11-5-4-7-6-8(10)2-3-9(7)11/h2-6H,10H2,1H3" 9TT InChIKey InChI 1.03 PGTSGPCXPIFQEL-UHFFFAOYSA-N 9TT SMILES_CANONICAL CACTVS 3.385 "Cn1ccc2cc(N)ccc12" 9TT SMILES CACTVS 3.385 "Cn1ccc2cc(N)ccc12" 9TT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1ccc2c1ccc(c2)N" 9TT SMILES "OpenEye OEToolkits" 2.0.6 "Cn1ccc2c1ccc(c2)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 9TT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 1-methylindol-5-amine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9TT "Create component" 2017-07-11 EBI 9TT "Initial release" 2017-08-16 RCSB #