data_NOU
# 
_chem_comp.id                                    NOU 
_chem_comp.name                                  "(2S)-2-amino-4-[(pyridin-2-yl)amino]butanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H13 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-04-07 
_chem_comp.pdbx_modified_date                    2023-08-25 
_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                        195.218 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NOU 
_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        7ULU 
_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 
NOU C2  C1  C 0 1 Y N N 13.147 3.376 -4.100 -4.499 0.888  0.332  C2  NOU 1  
NOU C4  C2  C 0 1 Y N N 11.667 3.704 -2.309 -2.263 0.361  0.105  C4  NOU 2  
NOU C5  C3  C 0 1 Y N N 12.022 2.478 -1.757 -2.575 -0.892 -0.412 C5  NOU 3  
NOU C6  C4  C 0 1 Y N N 12.963 1.690 -2.410 -3.903 -1.250 -0.554 C6  NOU 4  
NOU C7  C5  C 0 1 Y N N 13.532 2.143 -3.591 -4.879 -0.339 -0.174 C7  NOU 5  
NOU C9  C6  C 0 1 N N N 9.657  3.898 -0.967 0.135  -0.191 -0.134 C9  NOU 6  
NOU C10 C7  C 0 1 N N N 8.320  4.157 -1.649 1.495  0.459  0.129  C10 NOU 7  
NOU O13 O1  O 0 1 N N N 8.147  6.954 0.153  4.373  1.019  -1.087 O13 NOU 8  
NOU C11 C8  C 0 1 N N S 7.371  4.891 -0.711 2.609  -0.507 -0.276 C11 NOU 9  
NOU C12 C9  C 0 1 N N N 7.635  6.360 -0.822 3.944  0.177  -0.132 C12 NOU 10 
NOU N15 N1  N 0 1 N N N 5.954  4.566 -1.036 2.571  -1.691 0.593  N15 NOU 11 
NOU N3  N2  N 0 1 Y N N 12.239 4.123 -3.460 -3.223 1.202  0.457  N3  NOU 12 
NOU N8  N3  N 0 1 N N N 10.758 4.491 -1.692 -0.932 0.734  0.254  N8  NOU 13 
NOU O14 O2  O 0 1 N N N 7.333  6.926 -1.896 4.629  -0.031 0.841  O14 NOU 14 
NOU H1  H1  H 0 1 N N N 13.584 3.736 -5.020 -5.255 1.601  0.625  H1  NOU 15 
NOU H2  H2  H 0 1 N N N 11.573 2.143 -0.834 -1.790 -1.577 -0.699 H2  NOU 16 
NOU H3  H3  H 0 1 N N N 13.249 0.732 -2.001 -4.175 -2.217 -0.952 H3  NOU 17 
NOU H4  H4  H 0 1 N N N 14.266 1.543 -4.109 -5.926 -0.588 -0.272 H4  NOU 18 
NOU H5  H5  H 0 1 N N N 9.818  2.812 -0.902 0.044  -0.427 -1.194 H5  NOU 19 
NOU H6  H6  H 0 1 N N N 9.628  4.325 0.046  0.052  -1.108 0.450  H6  NOU 20 
NOU H7  H7  H 0 1 N N N 8.486  4.770 -2.547 1.578  1.375  -0.455 H7  NOU 21 
NOU H8  H8  H 0 1 N N N 7.870  3.196 -1.939 1.586  0.695  1.189  H8  NOU 22 
NOU H9  H9  H 0 1 N N N 8.260  7.873 -0.059 5.236  1.434  -0.951 H9  NOU 23 
NOU H10 H10 H 0 1 N N N 7.583  4.570 0.320  2.467  -0.812 -1.312 H10 NOU 24 
NOU H11 H11 H 0 1 N N N 5.347  5.056 -0.411 2.701  -1.434 1.560  H11 NOU 25 
NOU H12 H12 H 0 1 N N N 5.756  4.842 -1.977 1.711  -2.204 0.467  H12 NOU 26 
NOU H14 H14 H 0 1 N N N 11.262 5.056 -1.039 -0.711 1.607  0.614  H14 NOU 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 
NOU C2  C7  DOUB Y N 1  
NOU C2  N3  SING Y N 2  
NOU C7  C6  SING Y N 3  
NOU N3  C4  DOUB Y N 4  
NOU C6  C5  DOUB Y N 5  
NOU C4  C5  SING Y N 6  
NOU C4  N8  SING N N 7  
NOU O14 C12 DOUB N N 8  
NOU N8  C9  SING N N 9  
NOU C10 C9  SING N N 10 
NOU C10 C11 SING N N 11 
NOU N15 C11 SING N N 12 
NOU C12 C11 SING N N 13 
NOU C12 O13 SING N N 14 
NOU C2  H1  SING N N 15 
NOU C5  H2  SING N N 16 
NOU C6  H3  SING N N 17 
NOU C7  H4  SING N N 18 
NOU C9  H5  SING N N 19 
NOU C9  H6  SING N N 20 
NOU C10 H7  SING N N 21 
NOU C10 H8  SING N N 22 
NOU O13 H9  SING N N 23 
NOU C11 H10 SING N N 24 
NOU N15 H11 SING N N 25 
NOU N15 H12 SING N N 26 
NOU N8  H14 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 
NOU SMILES           ACDLabs              12.01 "O=C(O)C(N)CCNc1ccccn1"                                                                                  
NOU InChI            InChI                1.03  "InChI=1S/C9H13N3O2/c10-7(9(13)14)4-6-12-8-3-1-2-5-11-8/h1-3,5,7H,4,6,10H2,(H,11,12)(H,13,14)/t7-/m0/s1" 
NOU InChIKey         InChI                1.03  QJIQHEBKRNDRHG-ZETCQYMHSA-N                                                                              
NOU SMILES_CANONICAL CACTVS               3.385 "N[C@@H](CCNc1ccccn1)C(O)=O"                                                                             
NOU SMILES           CACTVS               3.385 "N[CH](CCNc1ccccn1)C(O)=O"                                                                               
NOU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)NCC[C@@H](C(=O)O)N"                                                                           
NOU SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)NCCC(C(=O)O)N"                                                                                
# 
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 
NOU "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-2-amino-4-[(pyridin-2-yl)amino]butanoic acid"   
NOU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-azanyl-4-(pyridin-2-ylamino)butanoic 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 
NOU "Create component" 2022-04-07 RCSB 
NOU "Initial release"  2023-08-30 RCSB 
# 
