data_1N4 # _chem_comp.id 1N4 _chem_comp.name "(2R)-amino(1-hydroxy-4-propyl-1H-pyrazol-5-yl)ethanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H13 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-03 _chem_comp.pdbx_modified_date 2013-05-24 _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 199.207 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1N4 _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 4JWX _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 1N4 CAA CAA C 0 1 N N N 15.405 22.551 32.590 4.117 0.795 -0.100 CAA DRG 1 1N4 CAG CAG C 0 1 N N N 16.048 23.707 33.273 2.777 0.238 0.385 CAG DRG 2 1N4 CAH CAH C 0 1 N N N 16.143 23.580 34.749 2.156 -0.625 -0.715 CAH DRG 3 1N4 CAK CAK C 0 1 Y N N 16.941 24.581 35.503 0.836 -1.174 -0.237 CAK DRG 4 1N4 CAF CAF C 0 1 Y N N 18.199 25.151 35.167 0.631 -2.424 0.357 CAF DRG 5 1N4 NAI NAI N 0 1 Y N N 18.501 25.990 36.151 -0.643 -2.540 0.634 NAI DRG 6 1N4 NAN NAN N 0 1 Y N N 17.562 26.009 37.078 -1.289 -1.367 0.225 NAN DRG 7 1N4 OAE OAE O 0 1 N N N 17.573 26.723 38.159 -2.672 -1.092 0.348 OAE DRG 8 1N4 CAL CAL C 0 1 Y N N 16.594 25.178 36.743 -0.359 -0.542 -0.301 CAL DRG 9 1N4 CA CA C 0 1 N N R 15.354 24.913 37.524 -0.608 0.834 -0.863 CA DRG 10 1N4 C C C 0 1 N N N 14.538 26.156 37.673 -0.826 1.806 0.267 C DRG 11 1N4 OXT OXT O 0 1 N N N 14.459 27.019 36.747 -1.948 2.136 0.572 OXT DRG 12 1N4 O O O 0 1 N N N 13.901 26.339 38.738 0.226 2.306 0.936 O DRG 13 1N4 N N N 0 1 N N N 15.690 24.412 38.832 -1.800 0.804 -1.721 N DRG 14 1N4 H1 H1 H 0 1 N N N 15.379 22.733 31.506 4.560 1.409 0.683 H1 DRG 15 1N4 H2 H2 H 0 1 N N N 15.982 21.637 32.794 4.789 -0.030 -0.338 H2 DRG 16 1N4 H3 H3 H 0 1 N N N 14.378 22.428 32.966 3.957 1.401 -0.992 H3 DRG 17 1N4 H4 H4 H 0 1 N N N 17.066 23.819 32.872 2.938 -0.369 1.276 H4 DRG 18 1N4 H5 H5 H 0 1 N N N 15.463 24.610 33.044 2.106 1.062 0.623 H5 DRG 19 1N4 H6 H6 H 0 1 N N N 15.117 23.620 35.144 1.995 -0.019 -1.606 H6 DRG 20 1N4 H7 H7 H 0 1 N N N 16.579 22.593 34.961 2.827 -1.450 -0.953 H7 DRG 21 1N4 H8 H8 H 0 1 N N N 18.791 24.943 34.288 1.392 -3.164 0.552 H8 DRG 22 1N4 H9 H9 H 0 1 N N N 18.369 27.241 38.189 -2.916 -0.660 1.178 H9 DRG 23 1N4 H10 H10 H 0 1 N N N 14.755 24.162 36.989 0.255 1.148 -1.451 H10 DRG 24 1N4 H11 H11 H 0 1 N N N 13.421 27.157 38.684 0.036 2.926 1.653 H11 DRG 25 1N4 H12 H12 H 0 1 N N N 14.851 24.237 39.348 -1.654 0.208 -2.522 H12 DRG 26 1N4 H13 H13 H 0 1 N N N 16.208 23.562 38.740 -2.614 0.516 -1.199 H13 DRG 27 # 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 1N4 CAA CAG SING N N 1 1N4 CAG CAH SING N N 2 1N4 CAH CAK SING N N 3 1N4 CAF CAK SING Y N 4 1N4 CAF NAI DOUB Y N 5 1N4 CAK CAL DOUB Y N 6 1N4 NAI NAN SING Y N 7 1N4 CAL NAN SING Y N 8 1N4 CAL CA SING N N 9 1N4 OXT C DOUB N N 10 1N4 NAN OAE SING N N 11 1N4 CA C SING N N 12 1N4 CA N SING N N 13 1N4 C O SING N N 14 1N4 CAA H1 SING N N 15 1N4 CAA H2 SING N N 16 1N4 CAA H3 SING N N 17 1N4 CAG H4 SING N N 18 1N4 CAG H5 SING N N 19 1N4 CAH H6 SING N N 20 1N4 CAH H7 SING N N 21 1N4 CAF H8 SING N N 22 1N4 OAE H9 SING N N 23 1N4 CA H10 SING N N 24 1N4 O H11 SING N N 25 1N4 N H12 SING N N 26 1N4 N H13 SING N N 27 # 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 1N4 SMILES ACDLabs 12.01 "O=C(O)C(c1c(cnn1O)CCC)N" 1N4 InChI InChI 1.03 "InChI=1S/C8H13N3O3/c1-2-3-5-4-10-11(14)7(5)6(9)8(12)13/h4,6,14H,2-3,9H2,1H3,(H,12,13)/t6-/m1/s1" 1N4 InChIKey InChI 1.03 SSPXLOGHCJIQFQ-ZCFIWIBFSA-N 1N4 SMILES_CANONICAL CACTVS 3.370 "CCCc1cnn(O)c1[C@@H](N)C(O)=O" 1N4 SMILES CACTVS 3.370 "CCCc1cnn(O)c1[CH](N)C(O)=O" 1N4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCc1cnn(c1[C@H](C(=O)O)N)O" 1N4 SMILES "OpenEye OEToolkits" 1.7.6 "CCCc1cnn(c1C(C(=O)O)N)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 1N4 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-amino(1-hydroxy-4-propyl-1H-pyrazol-5-yl)ethanoic acid" 1N4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-2-azanyl-2-(2-oxidanyl-4-propyl-pyrazol-3-yl)ethanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1N4 "Create component" 2013-04-03 RCSB 1N4 "Initial release" 2013-05-29 RCSB #