data_4H3 # _chem_comp.id 4H3 _chem_comp.name "6-{[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]amino}pyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H17 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-18 _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 251.282 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4H3 _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 4YQN _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 4H3 C5 C1 C 0 1 Y N N -21.209 40.900 -8.451 2.682 0.867 0.651 C5 4H3 1 4H3 C6 C2 C 0 1 Y N N -20.037 40.737 -9.149 1.363 0.505 0.588 C6 4H3 2 4H3 C18 C3 C 0 1 Y N N -20.034 42.471 -7.103 3.206 -1.124 -0.606 C18 4H3 3 4H3 C4 C4 C 0 1 Y N N -21.184 41.791 -7.410 3.634 0.038 0.038 C4 4H3 4 4H3 C7 C5 C 0 1 Y N N -18.917 41.452 -8.788 1.007 -0.667 -0.077 C7 4H3 5 4H3 C2 C6 C 0 1 N N N -22.389 42.017 -6.623 5.066 0.390 0.074 C2 4H3 6 4H3 C16 C7 C 0 1 N N N -16.830 39.981 -11.362 -2.587 -1.050 0.837 C16 4H3 7 4H3 C10 C8 C 0 1 N N N -19.110 40.845 -11.483 -1.826 0.882 -0.503 C10 4H3 8 4H3 C13 C9 C 0 1 N N R -17.103 40.383 -12.789 -3.787 -0.111 0.555 C13 4H3 9 4H3 C9 C10 C 0 1 N N R -18.072 40.265 -10.556 -1.350 -0.198 0.485 C9 4H3 10 4H3 C11 C11 C 0 1 N N S -18.511 40.914 -12.864 -3.335 0.648 -0.717 C11 4H3 11 4H3 C14 C12 C 0 1 N N N -16.129 41.453 -13.214 -5.057 -0.920 0.286 C14 4H3 12 4H3 N17 N1 N 0 1 Y N N -18.891 42.321 -7.773 1.927 -1.433 -0.648 N17 4H3 13 4H3 N1 N2 N 0 1 N N N -22.299 43.129 -5.829 5.972 -0.413 -0.518 N1 4H3 14 4H3 N8 N3 N 0 1 N N N -17.756 41.241 -9.538 -0.326 -1.036 -0.143 N8 4H3 15 4H3 O3 O1 O 0 1 N N N -23.336 41.251 -6.718 5.429 1.405 0.638 O3 4H3 16 4H3 O12 O2 O 0 1 N N N -19.261 40.068 -13.718 -4.024 1.896 -0.825 O12 4H3 17 4H3 O15 O3 O 0 1 N N N -16.347 42.595 -12.402 -6.167 -0.032 0.146 O15 4H3 18 4H3 H1 H1 H 0 1 N N N -22.104 40.354 -8.709 2.982 1.773 1.158 H1 4H3 19 4H3 H2 H2 H 0 1 N N N -19.994 40.049 -9.980 0.606 1.121 1.050 H2 4H3 20 4H3 H3 H3 H 0 1 N N N -20.055 43.164 -6.275 3.929 -1.770 -1.082 H3 4H3 21 4H3 H4 H4 H 0 1 N N N -16.591 38.908 -11.315 -2.566 -1.337 1.888 H4 4H3 22 4H3 H5 H5 H 0 1 N N N -15.985 40.563 -10.965 -2.635 -1.934 0.201 H5 4H3 23 4H3 H6 H6 H 0 1 N N N -19.390 41.854 -11.146 -1.657 1.873 -0.082 H6 4H3 24 4H3 H7 H7 H 0 1 N N N -20.002 40.202 -11.494 -1.294 0.782 -1.449 H7 4H3 25 4H3 H8 H8 H 0 1 N N N -17.001 39.507 -13.447 -3.939 0.580 1.384 H8 4H3 26 4H3 H9 H9 H 0 1 N N N -18.448 39.335 -10.105 -0.951 0.269 1.385 H9 4H3 27 4H3 H10 H10 H 0 1 N N N -18.507 41.953 -13.225 -3.505 0.040 -1.605 H10 4H3 28 4H3 H11 H11 H 0 1 N N N -15.098 41.093 -13.082 -4.934 -1.496 -0.631 H11 4H3 29 4H3 H12 H12 H 0 1 N N N -16.295 41.710 -14.271 -5.238 -1.600 1.119 H12 4H3 30 4H3 H13 H13 H 0 1 N N N -23.066 43.388 -5.242 5.683 -1.222 -0.967 H13 4H3 31 4H3 H14 H14 H 0 1 N N N -21.466 43.682 -5.836 6.914 -0.182 -0.494 H14 4H3 32 4H3 H15 H15 H 0 1 N N N -17.026 40.896 -8.948 -0.581 -1.850 -0.604 H15 4H3 33 4H3 H16 H16 H 0 1 N N N -20.153 40.388 -13.777 -3.779 2.414 -1.605 H16 4H3 34 4H3 H17 H17 H 0 1 N N N -15.742 43.283 -12.654 -7.008 -0.477 -0.027 H17 4H3 35 # 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 4H3 O12 C11 SING N N 1 4H3 C14 C13 SING N N 2 4H3 C14 O15 SING N N 3 4H3 C11 C13 SING N N 4 4H3 C11 C10 SING N N 5 4H3 C13 C16 SING N N 6 4H3 C10 C9 SING N N 7 4H3 C16 C9 SING N N 8 4H3 C9 N8 SING N N 9 4H3 N8 C7 SING N N 10 4H3 C6 C7 DOUB Y N 11 4H3 C6 C5 SING Y N 12 4H3 C7 N17 SING Y N 13 4H3 C5 C4 DOUB Y N 14 4H3 N17 C18 DOUB Y N 15 4H3 C4 C18 SING Y N 16 4H3 C4 C2 SING N N 17 4H3 O3 C2 DOUB N N 18 4H3 C2 N1 SING N N 19 4H3 C5 H1 SING N N 20 4H3 C6 H2 SING N N 21 4H3 C18 H3 SING N N 22 4H3 C16 H4 SING N N 23 4H3 C16 H5 SING N N 24 4H3 C10 H6 SING N N 25 4H3 C10 H7 SING N N 26 4H3 C13 H8 SING N N 27 4H3 C9 H9 SING N N 28 4H3 C11 H10 SING N N 29 4H3 C14 H11 SING N N 30 4H3 C14 H12 SING N N 31 4H3 N1 H13 SING N N 32 4H3 N1 H14 SING N N 33 4H3 N8 H15 SING N N 34 4H3 O12 H16 SING N N 35 4H3 O15 H17 SING N N 36 # 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 4H3 SMILES ACDLabs 12.01 "c1c(cnc(c1)NC2CC(C(C2)O)CO)C(N)=O" 4H3 InChI InChI 1.03 "InChI=1S/C12H17N3O3/c13-12(18)7-1-2-11(14-5-7)15-9-3-8(6-16)10(17)4-9/h1-2,5,8-10,16-17H,3-4,6H2,(H2,13,18)(H,14,15)/t8-,9-,10+/m1/s1" 4H3 InChIKey InChI 1.03 OOPBXYPWRQVSFZ-BBBLOLIVSA-N 4H3 SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1ccc(N[C@H]2C[C@H](O)[C@@H](CO)C2)nc1" 4H3 SMILES CACTVS 3.385 "NC(=O)c1ccc(N[CH]2C[CH](O)[CH](CO)C2)nc1" 4H3 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ncc1C(=O)N)N[C@@H]2C[C@@H]([C@H](C2)O)CO" 4H3 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ncc1C(=O)N)NC2CC(C(C2)O)CO" # 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 4H3 "SYSTEMATIC NAME" ACDLabs 12.01 "6-{[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]amino}pyridine-3-carboxamide" 4H3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6-[[(1R,3R,4S)-3-(hydroxymethyl)-4-oxidanyl-cyclopentyl]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 4H3 "Create component" 2015-03-18 RCSB 4H3 "Initial release" 2016-03-16 RCSB #