data_EFW # _chem_comp.id EFW _chem_comp.name "6-{[(1R,3R)-3-hydroxycyclopentyl]amino}pyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H15 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-04-10 _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 221.256 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EFW _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 4EFW _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 EFW C5 C5 C 0 1 Y N N -21.271 40.741 -8.366 1.990 1.036 -0.344 C5 EFW 1 EFW C6 C6 C 0 1 Y N N -20.158 40.420 -9.116 0.662 0.706 -0.332 C6 EFW 2 EFW C16 C16 C 0 1 Y N N -19.907 42.264 -7.150 2.480 -1.244 0.274 C16 EFW 3 EFW C4 C4 C 0 1 Y N N -21.138 41.693 -7.360 2.930 0.040 -0.037 C4 EFW 4 EFW C7 C7 C 0 1 Y N N -18.953 41.053 -8.854 0.284 -0.598 -0.018 C7 EFW 5 EFW C2 C2 C 0 1 N N N -22.270 42.116 -6.529 4.373 0.346 -0.044 C2 EFW 6 EFW C10 C10 C 0 1 N N N -16.582 40.031 -11.484 -2.448 0.861 0.955 C10 EFW 7 EFW C11 C11 C 0 1 N N N -16.726 40.192 -12.993 -3.970 1.111 0.811 C11 EFW 8 EFW C14 C14 C 0 1 N N N -18.772 40.946 -11.902 -3.360 -0.604 -0.813 C14 EFW 9 EFW C9 C9 C 0 1 N N R -17.961 40.140 -10.900 -2.071 0.076 -0.319 C9 EFW 10 EFW C12 C12 C 0 1 N N R -18.171 40.549 -13.242 -4.475 -0.208 0.177 C12 EFW 11 EFW N15 N15 N 0 1 Y N N -18.812 41.967 -7.866 1.192 -1.521 0.268 N15 EFW 12 EFW N1 N1 N 0 1 N N N -22.022 43.289 -5.845 5.267 -0.618 0.253 N1 EFW 13 EFW N8 N8 N 0 1 N N N -17.793 40.763 -9.589 -1.059 -0.935 -0.005 N8 EFW 14 EFW O3 O3 O 0 1 N N N -23.327 41.498 -6.470 4.756 1.467 -0.316 O3 EFW 15 EFW O13 O13 O 0 1 N N N -18.848 39.374 -13.690 -5.706 0.008 -0.515 O13 EFW 16 EFW H1 H1 H 0 1 N N N -22.222 40.265 -8.555 2.308 2.039 -0.588 H1 EFW 17 EFW H2 H2 H 0 1 N N N -20.225 39.681 -9.901 -0.087 1.450 -0.563 H2 EFW 18 EFW H3 H3 H 0 1 N N N -19.815 42.996 -6.361 3.193 -2.019 0.511 H3 EFW 19 EFW H4 H4 H 0 1 N N N -16.148 39.048 -11.248 -1.908 1.807 0.994 H4 EFW 20 EFW H5 H5 H 0 1 N N N -15.936 40.824 -11.079 -2.240 0.266 1.844 H5 EFW 21 EFW H6 H6 H 0 1 N N N -16.472 39.251 -13.503 -4.429 1.272 1.786 H6 EFW 22 EFW H7 H7 H 0 1 N N N -16.067 40.995 -13.356 -4.161 1.958 0.152 H7 EFW 23 EFW H8 H8 H 0 1 N N N -18.658 42.025 -11.724 -3.608 -0.251 -1.814 H8 EFW 24 EFW H9 H9 H 0 1 N N N -19.838 40.677 -11.853 -3.232 -1.686 -0.820 H9 EFW 25 EFW H10 H10 H 0 1 N N N -18.400 39.137 -10.793 -1.694 0.759 -1.080 H10 EFW 26 EFW H11 H11 H 0 1 N N N -18.252 41.375 -13.964 -4.596 -0.977 0.941 H11 EFW 27 EFW H12 H12 H 0 1 N N N -22.728 43.684 -5.257 4.962 -1.513 0.470 H12 EFW 28 EFW H13 H13 H 0 1 N N N -21.136 43.744 -5.937 6.216 -0.417 0.248 H13 EFW 29 EFW H14 H14 H 0 1 N N N -17.234 40.147 -9.034 -1.330 -1.841 0.213 H14 EFW 30 EFW H15 H15 H 0 1 N N N -19.762 39.577 -13.853 -6.427 0.315 0.051 H15 EFW 31 # 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 EFW O13 C12 SING N N 1 EFW C12 C11 SING N N 2 EFW C12 C14 SING N N 3 EFW C11 C10 SING N N 4 EFW C14 C9 SING N N 5 EFW C10 C9 SING N N 6 EFW C9 N8 SING N N 7 EFW N8 C7 SING N N 8 EFW C6 C7 DOUB Y N 9 EFW C6 C5 SING Y N 10 EFW C7 N15 SING Y N 11 EFW C5 C4 DOUB Y N 12 EFW N15 C16 DOUB Y N 13 EFW C4 C16 SING Y N 14 EFW C4 C2 SING N N 15 EFW C2 O3 DOUB N N 16 EFW C2 N1 SING N N 17 EFW C5 H1 SING N N 18 EFW C6 H2 SING N N 19 EFW C16 H3 SING N N 20 EFW C10 H4 SING N N 21 EFW C10 H5 SING N N 22 EFW C11 H6 SING N N 23 EFW C11 H7 SING N N 24 EFW C14 H8 SING N N 25 EFW C14 H9 SING N N 26 EFW C9 H10 SING N N 27 EFW C12 H11 SING N N 28 EFW N1 H12 SING N N 29 EFW N1 H13 SING N N 30 EFW N8 H14 SING N N 31 EFW O13 H15 SING N N 32 # 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 EFW SMILES ACDLabs 12.01 "O=C(c2cnc(NC1CC(O)CC1)cc2)N" EFW InChI InChI 1.03 "InChI=1S/C11H15N3O2/c12-11(16)7-1-4-10(13-6-7)14-8-2-3-9(15)5-8/h1,4,6,8-9,15H,2-3,5H2,(H2,12,16)(H,13,14)/t8-,9-/m1/s1" EFW InChIKey InChI 1.03 PLJXPUZSPCVRPI-RKDXNWHRSA-N EFW SMILES_CANONICAL CACTVS 3.370 "NC(=O)c1ccc(N[C@@H]2CC[C@@H](O)C2)nc1" EFW SMILES CACTVS 3.370 "NC(=O)c1ccc(N[CH]2CC[CH](O)C2)nc1" EFW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ncc1C(=O)N)N[C@@H]2CC[C@H](C2)O" EFW SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ncc1C(=O)N)NC2CCC(C2)O" # 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 EFW "SYSTEMATIC NAME" ACDLabs 12.01 "6-{[(1R,3R)-3-hydroxycyclopentyl]amino}pyridine-3-carboxamide" EFW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-[[(1R,3R)-3-oxidanylcyclopentyl]amino]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 EFW "Create component" 2012-04-10 RCSB EFW "Initial release" 2016-03-16 RCSB #