data_4GO # _chem_comp.id 4GO _chem_comp.name "6-(cyclopentylamino)pyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H15 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 205.256 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4GO _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 4YQ9 _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 4GO C2 C1 C 0 1 Y N N -21.426 40.877 -8.269 1.517 1.036 -0.296 C2 4GO 1 4GO C3 C2 C 0 1 Y N N -20.365 40.484 -9.084 0.199 0.669 -0.285 C3 4GO 2 4GO C10 C3 C 0 1 Y N N -19.927 42.436 -7.187 2.075 -1.247 0.247 C10 4GO 3 4GO C1 C4 C 0 1 Y N N -21.201 41.886 -7.319 2.487 0.058 -0.027 C1 4GO 4 4GO C4 C5 C 0 1 Y N N -19.076 41.131 -8.907 -0.140 -0.655 -0.010 C4 4GO 5 4GO C C6 C 0 1 N N N -22.337 42.330 -6.530 3.921 0.405 -0.033 C 4GO 6 4GO N2 N1 N 0 1 Y N N -18.851 42.121 -7.912 0.796 -1.560 0.241 N2 4GO 7 4GO N N2 N 0 1 N N N -22.158 43.484 -5.787 4.844 -0.542 0.227 N 4GO 8 4GO N1 N3 N 0 1 N N N -17.991 40.953 -9.709 -1.473 -1.030 0.002 N1 4GO 9 4GO O O1 O 0 1 N N N -23.407 41.705 -6.461 4.270 1.545 -0.273 O 4GO 10 4GO C7 C7 C 0 1 N N N -18.200 41.400 -12.859 -4.927 0.269 -0.482 C7 4GO 11 4GO C8 C8 C 0 1 N N N -16.722 41.189 -12.573 -4.429 1.120 0.699 C8 4GO 12 4GO C6 C9 C 0 1 N N N -18.968 40.432 -11.980 -3.794 -0.723 -0.819 C6 4GO 13 4GO C9 C10 C 0 1 N N N -16.612 40.093 -11.520 -3.011 0.616 1.039 C9 4GO 14 4GO C5 C11 C 0 1 N N N -17.979 40.039 -10.881 -2.516 -0.039 -0.274 C5 4GO 15 4GO H1 H1 H 0 1 N N N -22.398 40.416 -8.366 1.805 2.055 -0.511 H1 4GO 16 4GO H2 H2 H 0 1 N N N -20.498 39.715 -9.831 -0.572 1.398 -0.488 H2 4GO 17 4GO H3 H3 H 0 1 N N N -19.798 43.190 -6.425 2.812 -2.009 0.455 H3 4GO 18 4GO H4 H4 H 0 1 N N N -22.891 43.815 -5.193 4.566 -1.451 0.418 H4 4GO 19 4GO H5 H5 H 0 1 N N N -21.295 43.986 -5.844 5.787 -0.314 0.223 H5 4GO 20 4GO H6 H6 H 0 1 N N N -17.256 40.637 -9.109 -1.716 -1.950 0.192 H6 4GO 21 4GO H7 H7 H 0 1 N N N -18.486 42.435 -12.620 -5.827 -0.276 -0.197 H7 4GO 22 4GO H8 H8 H 0 1 N N N -18.412 41.196 -13.919 -5.132 0.906 -1.342 H8 4GO 23 4GO H9 H9 H 0 1 N N N -16.202 40.881 -13.492 -4.393 2.171 0.412 H9 4GO 24 4GO H10 H10 H 0 1 N N N -16.276 42.120 -12.194 -5.088 0.989 1.557 H10 4GO 25 4GO H11 H11 H 0 1 N N N -19.855 40.919 -11.548 -3.960 -1.676 -0.316 H11 4GO 26 4GO H12 H12 H 0 1 N N N -19.280 39.548 -12.556 -3.720 -0.867 -1.897 H12 4GO 27 4GO H13 H13 H 0 1 N N N -16.364 39.129 -11.988 -2.367 1.450 1.317 H13 4GO 28 4GO H14 H14 H 0 1 N N N -15.845 40.347 -10.774 -3.051 -0.121 1.842 H14 4GO 29 4GO H15 H15 H 0 1 N N N -18.191 39.010 -10.554 -2.156 0.718 -0.971 H15 4GO 30 # 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 4GO C7 C8 SING N N 1 4GO C7 C6 SING N N 2 4GO C8 C9 SING N N 3 4GO C6 C5 SING N N 4 4GO C9 C5 SING N N 5 4GO C5 N1 SING N N 6 4GO N1 C4 SING N N 7 4GO C3 C4 DOUB Y N 8 4GO C3 C2 SING Y N 9 4GO C4 N2 SING Y N 10 4GO C2 C1 DOUB Y N 11 4GO N2 C10 DOUB Y N 12 4GO C1 C10 SING Y N 13 4GO C1 C SING N N 14 4GO C O DOUB N N 15 4GO C N SING N N 16 4GO C2 H1 SING N N 17 4GO C3 H2 SING N N 18 4GO C10 H3 SING N N 19 4GO N H4 SING N N 20 4GO N H5 SING N N 21 4GO N1 H6 SING N N 22 4GO C7 H7 SING N N 23 4GO C7 H8 SING N N 24 4GO C8 H9 SING N N 25 4GO C8 H10 SING N N 26 4GO C6 H11 SING N N 27 4GO C6 H12 SING N N 28 4GO C9 H13 SING N N 29 4GO C9 H14 SING N N 30 4GO C5 H15 SING N N 31 # 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 4GO SMILES ACDLabs 12.01 "c1c(cnc(c1)NC2CCCC2)C(=O)N" 4GO InChI InChI 1.03 "InChI=1S/C11H15N3O/c12-11(15)8-5-6-10(13-7-8)14-9-3-1-2-4-9/h5-7,9H,1-4H2,(H2,12,15)(H,13,14)" 4GO InChIKey InChI 1.03 HTKJVDABQHUEPR-UHFFFAOYSA-N 4GO SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1ccc(NC2CCCC2)nc1" 4GO SMILES CACTVS 3.385 "NC(=O)c1ccc(NC2CCCC2)nc1" 4GO SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ncc1C(=O)N)NC2CCCC2" 4GO SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ncc1C(=O)N)NC2CCCC2" # 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 4GO "SYSTEMATIC NAME" ACDLabs 12.01 "6-(cyclopentylamino)pyridine-3-carboxamide" 4GO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6-(cyclopentylamino)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 4GO "Create component" 2015-03-17 RCSB 4GO "Initial release" 2016-03-16 RCSB #