data_NQH # _chem_comp.id NQH _chem_comp.name "2-chloranyl-4-(cyclopropylmethylamino)pyridine-3-carbonitrile" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 Cl N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-12-11 _chem_comp.pdbx_modified_date 2020-04-17 _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 207.659 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NQH _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 6TOG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 NQH N1 N1 N 0 1 N N N -26.929 26.345 -13.704 -1.093 -2.885 -0.094 N1 NQH 1 NQH C2 C1 C 0 1 Y N N -26.711 31.115 -13.378 0.079 1.788 -0.036 C2 NQH 2 NQH C3 C2 C 0 1 Y N N -26.775 29.751 -13.122 0.133 0.395 -0.071 C3 NQH 3 NQH C7 C3 C 0 1 N N N -28.412 30.405 -10.380 3.783 -0.473 -0.246 C7 NQH 4 NQH C6 C4 C 0 1 N N N -26.960 30.155 -10.728 2.599 0.493 -0.173 C6 NQH 5 NQH C5 C5 C 0 1 N N N -26.816 27.453 -13.939 -1.088 -1.750 -0.068 C5 NQH 6 NQH C4 C6 C 0 1 Y N N -26.685 28.860 -14.181 -1.081 -0.318 -0.036 C4 NQH 7 NQH C9 C7 C 0 1 N N N -28.715 31.253 -9.218 5.179 0.132 -0.409 C9 NQH 8 NQH C C8 C 0 1 Y N N -26.504 29.401 -15.446 -2.279 0.398 0.031 C NQH 9 NQH CL CL1 CL 0 0 N N N -26.110 28.344 -16.745 -3.790 -0.454 0.075 CL NQH 10 NQH C1 C9 C 0 1 Y N N -26.579 31.525 -14.684 -1.148 2.412 0.035 C1 NQH 11 NQH N N2 N 0 1 Y N N -26.483 30.688 -15.720 -2.271 1.716 0.062 N NQH 12 NQH N2 N3 N 0 1 N N N -26.901 29.271 -11.873 1.348 -0.269 -0.138 N2 NQH 13 NQH C8 C10 C 0 1 N N N -28.967 31.745 -10.581 4.762 -0.480 0.930 C8 NQH 14 NQH H1 H1 H 0 1 N N N -26.763 31.834 -12.573 0.988 2.371 -0.060 H1 NQH 15 NQH H2 H2 H 0 1 N N N -29.094 29.561 -10.559 3.585 -1.423 -0.742 H2 NQH 16 NQH H3 H3 H 0 1 N N N -26.450 29.687 -9.873 2.680 1.100 0.729 H3 NQH 17 NQH H4 H4 H 0 1 N N N -26.469 31.109 -10.971 2.605 1.141 -1.049 H4 NQH 18 NQH H5 H5 H 0 1 N N N -27.897 31.681 -8.620 5.899 -0.421 -1.013 H5 NQH 19 NQH H6 H6 H 0 1 N N N -29.559 31.002 -8.558 5.254 1.218 -0.465 H6 NQH 20 NQH H7 H7 H 0 1 N N N -26.551 32.586 -14.883 -1.192 3.491 0.062 H7 NQH 21 NQH H8 H8 H 0 1 N N N -27.745 28.735 -11.860 1.370 -1.238 -0.161 H8 NQH 22 NQH H9 H9 H 0 1 N N N -28.338 32.543 -11.002 4.563 0.203 1.755 H9 NQH 23 NQH H10 H10 H 0 1 N N N -30.000 31.864 -10.940 5.209 -1.435 1.207 H10 NQH 24 # # 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 NQH CL C SING N N 1 NQH N C DOUB Y N 2 NQH N C1 SING Y N 3 NQH C C4 SING Y N 4 NQH C1 C2 DOUB Y N 5 NQH C4 C5 SING N N 6 NQH C4 C3 DOUB Y N 7 NQH C5 N1 TRIP N N 8 NQH C2 C3 SING Y N 9 NQH C3 N2 SING N N 10 NQH N2 C6 SING N N 11 NQH C6 C7 SING N N 12 NQH C8 C7 SING N N 13 NQH C8 C9 SING N N 14 NQH C7 C9 SING N N 15 NQH C2 H1 SING N N 16 NQH C7 H2 SING N N 17 NQH C6 H3 SING N N 18 NQH C6 H4 SING N N 19 NQH C9 H5 SING N N 20 NQH C9 H6 SING N N 21 NQH C1 H7 SING N N 22 NQH N2 H8 SING N N 23 NQH C8 H9 SING N N 24 NQH C8 H10 SING N N 25 # # 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 NQH InChI InChI 1.03 "InChI=1S/C10H10ClN3/c11-10-8(5-12)9(3-4-13-10)14-6-7-1-2-7/h3-4,7H,1-2,6H2,(H,13,14)" NQH InChIKey InChI 1.03 NLBNRXHKCJFZBY-UHFFFAOYSA-N NQH SMILES_CANONICAL CACTVS 3.385 "Clc1nccc(NCC2CC2)c1C#N" NQH SMILES CACTVS 3.385 "Clc1nccc(NCC2CC2)c1C#N" NQH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cnc(c(c1NCC2CC2)C#N)Cl" NQH SMILES "OpenEye OEToolkits" 2.0.7 "c1cnc(c(c1NCC2CC2)C#N)Cl" # _pdbx_chem_comp_identifier.comp_id NQH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "2-chloranyl-4-(cyclopropylmethylamino)pyridine-3-carbonitrile" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NQH "Create component" 2019-12-11 PDBE NQH "Initial release" 2020-04-22 RCSB ##