data_UWD # _chem_comp.id UWD _chem_comp.name "N-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)methanamine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H10 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-06-02 _chem_comp.pdbx_modified_date 2020-06-12 _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 162.192 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UWD _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 5RKC _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 UWD N1 N1 N 0 1 Y N N -20.193 11.877 24.951 -0.420 1.862 0.121 N1 UWD 1 UWD N3 N2 N 0 1 Y N N -21.232 12.884 26.629 0.445 -0.107 0.191 N3 UWD 2 UWD C4 C1 C 0 1 Y N N -23.560 12.199 26.237 2.745 0.382 -0.311 C4 UWD 3 UWD C5 C2 C 0 1 Y N N -23.905 12.881 27.351 3.037 -0.942 -0.208 C5 UWD 4 UWD C6 C3 C 0 1 Y N N -22.923 13.585 28.113 2.017 -1.859 0.098 C6 UWD 5 UWD C7 C4 C 0 1 Y N N -21.601 13.587 27.754 0.751 -1.433 0.291 C7 UWD 6 UWD N N3 N 0 1 N N N -18.572 14.602 25.893 -2.769 -0.303 -0.586 N UWD 7 UWD C C5 C 0 1 N N N -18.341 14.564 24.437 -4.101 -0.855 -0.303 C UWD 8 UWD C1 C6 C 0 1 N N N -18.704 13.247 26.509 -2.067 0.042 0.657 C1 UWD 9 UWD C2 C7 C 0 1 Y N N -20.000 12.681 26.041 -0.708 0.603 0.327 C2 UWD 10 UWD C3 C8 C 0 1 Y N N -22.192 12.182 25.848 1.420 0.812 -0.108 C3 UWD 11 UWD N2 N4 N 0 1 Y N N -21.544 11.567 24.817 0.833 1.998 -0.137 N2 UWD 12 UWD H1 H1 H 0 1 N N N -24.306 11.678 25.655 3.521 1.096 -0.546 H1 UWD 13 UWD H2 H2 H 0 1 N N N -24.937 12.894 27.670 4.049 -1.288 -0.362 H2 UWD 14 UWD H3 H3 H 0 1 N N N -23.230 14.129 28.994 2.247 -2.911 0.180 H3 UWD 15 UWD H4 H4 H 0 1 N N N -20.868 14.125 28.337 -0.025 -2.146 0.526 H4 UWD 16 UWD H5 H5 H 0 1 N N N -17.802 15.072 26.324 -2.224 -0.943 -1.144 H5 UWD 17 UWD H7 H7 H 0 1 N N N -18.254 15.591 24.052 -4.000 -1.755 0.303 H7 UWD 18 UWD H8 H8 H 0 1 N N N -17.412 14.014 24.228 -4.692 -0.117 0.239 H8 UWD 19 UWD H9 H9 H 0 1 N N N -19.185 14.058 23.945 -4.598 -1.101 -1.241 H9 UWD 20 UWD H10 H10 H 0 1 N N N -17.872 12.603 26.187 -2.644 0.786 1.206 H10 UWD 21 UWD H11 H11 H 0 1 N N N -18.701 13.329 27.606 -1.952 -0.853 1.270 H11 UWD 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 UWD C N SING N N 1 UWD N2 N1 SING Y N 2 UWD N2 C3 DOUB Y N 3 UWD N1 C2 DOUB Y N 4 UWD C3 C4 SING Y N 5 UWD C3 N3 SING Y N 6 UWD N C1 SING N N 7 UWD C2 C1 SING N N 8 UWD C2 N3 SING Y N 9 UWD C4 C5 DOUB Y N 10 UWD N3 C7 SING Y N 11 UWD C5 C6 SING Y N 12 UWD C7 C6 DOUB Y N 13 UWD C4 H1 SING N N 14 UWD C5 H2 SING N N 15 UWD C6 H3 SING N N 16 UWD C7 H4 SING N N 17 UWD N H5 SING N N 18 UWD C H7 SING N N 19 UWD C H8 SING N N 20 UWD C H9 SING N N 21 UWD C1 H10 SING N N 22 UWD C1 H11 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 UWD SMILES ACDLabs 12.01 "n2c(n1ccccc1n2)CNC" UWD InChI InChI 1.03 "InChI=1S/C8H10N4/c1-9-6-8-11-10-7-4-2-3-5-12(7)8/h2-5,9H,6H2,1H3" UWD InChIKey InChI 1.03 UQXCTICEXNDHAR-UHFFFAOYSA-N UWD SMILES_CANONICAL CACTVS 3.385 CNCc1nnc2ccccn12 UWD SMILES CACTVS 3.385 CNCc1nnc2ccccn12 UWD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CNCc1nnc2n1cccc2 UWD SMILES "OpenEye OEToolkits" 2.0.7 CNCc1nnc2n1cccc2 # # 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 UWD "SYSTEMATIC NAME" ACDLabs 12.01 "N-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)methanamine" UWD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)methanamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UWD "Create component" 2020-06-02 RCSB UWD "Initial release" 2020-06-17 RCSB ##