data_4GN # _chem_comp.id 4GN _chem_comp.name "6-[(cyclopentylmethyl)amino]pyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H17 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-17 _chem_comp.pdbx_modified_date 2016-03-11 _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 219.283 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4GN _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 4YQA _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 4GN C2 C1 C 0 1 Y N N -21.429 40.937 -8.273 2.195 1.145 -0.122 C2 4GN 1 4GN C3 C2 C 0 1 Y N N -20.366 40.509 -9.043 0.852 0.921 0.018 C3 4GN 2 4GN C11 C3 C 0 1 Y N N -19.970 42.457 -7.130 2.543 -1.219 0.208 C11 4GN 3 4GN C1 C4 C 0 1 Y N N -21.235 41.932 -7.321 3.069 0.052 -0.029 C1 4GN 4 4GN C4 C5 C 0 1 Y N N -19.088 41.123 -8.801 0.396 -0.376 0.247 C4 4GN 5 4GN C C6 C 0 1 N N N -22.403 42.392 -6.575 4.525 0.244 -0.179 C 4GN 6 4GN C5 C7 C 0 1 N N N -17.900 39.931 -10.631 -1.908 0.508 0.300 C5 4GN 7 4GN N2 N1 N 0 1 Y N N -18.897 42.087 -7.828 1.244 -1.392 0.331 N2 4GN 8 4GN N N2 N 0 1 N N N -22.276 43.559 -5.843 5.356 -0.813 -0.088 N 4GN 9 4GN N1 N3 N 0 1 N N N -17.942 40.876 -9.514 -0.962 -0.607 0.390 N1 4GN 10 4GN O O1 O 0 1 N N N -23.470 41.781 -6.581 4.974 1.355 -0.385 O 4GN 11 4GN C8 C8 C 0 1 N N N -16.842 41.982 -13.150 -5.599 0.673 -0.214 C8 4GN 12 4GN C9 C9 C 0 1 N N N -16.855 40.558 -13.582 -5.316 -0.773 -0.671 C9 4GN 13 4GN C7 C10 C 0 1 N N N -17.633 42.035 -11.855 -4.338 1.154 0.525 C7 4GN 14 4GN C10 C11 C 0 1 N N N -18.174 40.014 -13.130 -3.771 -0.856 -0.734 C10 4GN 15 4GN C6 C12 C 0 1 N N N -18.417 40.721 -11.811 -3.333 -0.015 0.491 C6 4GN 16 4GN H1 H1 H 0 1 N N N -22.408 40.501 -8.409 2.572 2.141 -0.304 H1 4GN 17 4GN H2 H2 H 0 1 N N N -20.489 39.745 -9.796 0.152 1.741 -0.047 H2 4GN 18 4GN H3 H3 H 0 1 N N N -19.844 43.213 -6.369 3.206 -2.068 0.281 H3 4GN 19 4GN H4 H4 H 0 1 N N N -18.545 39.063 -10.431 -1.683 1.239 1.076 H4 4GN 20 4GN H5 H5 H 0 1 N N N -16.871 39.589 -10.813 -1.823 0.979 -0.680 H5 4GN 21 4GN H6 H6 H 0 1 N N N -23.053 43.907 -5.318 4.998 -1.699 0.076 H6 4GN 22 4GN H7 H7 H 0 1 N N N -21.408 44.055 -5.839 6.313 -0.687 -0.187 H7 4GN 23 4GN H8 H8 H 0 1 N N N -17.267 40.553 -8.851 -1.287 -1.507 0.549 H8 4GN 24 4GN H9 H9 H 0 1 N N N -15.809 42.320 -12.981 -5.790 1.307 -1.079 H9 4GN 25 4GN H10 H10 H 0 1 N N N -17.316 42.617 -13.913 -6.456 0.691 0.459 H10 4GN 26 4GN H11 H11 H 0 1 N N N -16.765 40.488 -14.676 -5.707 -1.486 0.054 H11 4GN 27 4GN H12 H12 H 0 1 N N N -16.029 40.006 -13.110 -5.748 -0.953 -1.656 H12 4GN 28 4GN H13 H13 H 0 1 N N N -16.955 42.109 -10.992 -3.917 2.023 0.018 H13 4GN 29 4GN H14 H14 H 0 1 N N N -18.320 42.894 -11.857 -4.583 1.406 1.557 H14 4GN 30 4GN H15 H15 H 0 1 N N N -18.966 40.252 -13.855 -3.435 -1.889 -0.634 H15 4GN 31 4GN H16 H16 H 0 1 N N N -18.122 38.924 -12.988 -3.397 -0.416 -1.658 H16 4GN 32 4GN H17 H17 H 0 1 N N N -19.490 40.930 -11.686 -3.404 -0.606 1.404 H17 4GN 33 # 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 4GN C9 C8 SING N N 1 4GN C9 C10 SING N N 2 4GN C8 C7 SING N N 3 4GN C10 C6 SING N N 4 4GN C7 C6 SING N N 5 4GN C6 C5 SING N N 6 4GN C5 N1 SING N N 7 4GN N1 C4 SING N N 8 4GN C3 C4 DOUB Y N 9 4GN C3 C2 SING Y N 10 4GN C4 N2 SING Y N 11 4GN C2 C1 DOUB Y N 12 4GN N2 C11 DOUB Y N 13 4GN C1 C11 SING Y N 14 4GN C1 C SING N N 15 4GN O C DOUB N N 16 4GN C N SING N N 17 4GN C2 H1 SING N N 18 4GN C3 H2 SING N N 19 4GN C11 H3 SING N N 20 4GN C5 H4 SING N N 21 4GN C5 H5 SING N N 22 4GN N H6 SING N N 23 4GN N H7 SING N N 24 4GN N1 H8 SING N N 25 4GN C8 H9 SING N N 26 4GN C8 H10 SING N N 27 4GN C9 H11 SING N N 28 4GN C9 H12 SING N N 29 4GN C7 H13 SING N N 30 4GN C7 H14 SING N N 31 4GN C10 H15 SING N N 32 4GN C10 H16 SING N N 33 4GN C6 H17 SING N N 34 # 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 4GN SMILES ACDLabs 12.01 "c1c(cnc(c1)NCC2CCCC2)C(N)=O" 4GN InChI InChI 1.03 "InChI=1S/C12H17N3O/c13-12(16)10-5-6-11(15-8-10)14-7-9-3-1-2-4-9/h5-6,8-9H,1-4,7H2,(H2,13,16)(H,14,15)" 4GN InChIKey InChI 1.03 KSUTVZCNRWWYFG-UHFFFAOYSA-N 4GN SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1ccc(NCC2CCCC2)nc1" 4GN SMILES CACTVS 3.385 "NC(=O)c1ccc(NCC2CCCC2)nc1" 4GN SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ncc1C(=O)N)NCC2CCCC2" 4GN SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ncc1C(=O)N)NCC2CCCC2" # 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 4GN "SYSTEMATIC NAME" ACDLabs 12.01 "6-[(cyclopentylmethyl)amino]pyridine-3-carboxamide" 4GN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6-(cyclopentylmethylamino)pyridine-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4GN "Create component" 2015-03-17 RCSB 4GN "Initial release" 2016-03-16 RCSB #