data_OUI
# 
_chem_comp.id                                    OUI 
_chem_comp.name                                  "[(2~{S},3~{S})-2-azanyl-3-methyl-pentyl]carbamic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H16 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-02-10 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        160.214 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OUI 
_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        5N14 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
OUI N    N    N 0 1 N N N Y Y N 5.942 2.263 -2.191 -0.638 1.783  -0.307 N    OUI 1  
OUI CA   CA   C 0 1 N N S Y N N 5.721 3.523 -1.461 -0.703 0.450  0.306  CA   OUI 2  
OUI C    C    C 0 1 N N N Y N Y 3.752 2.600 1.006  2.953  -0.140 -0.025 C    OUI 3  
OUI O    O    O 0 1 N N N Y N Y 3.285 3.536 1.648  3.040  -1.229 -0.557 O    OUI 4  
OUI CB   CB   C 0 1 N N S N N N 6.337 4.746 -2.206 -1.968 -0.268 -0.168 CB   OUI 5  
OUI CG1  CG1  C 0 1 N N N N N N 5.594 5.087 -3.535 -3.199 0.543  0.242  CG1  OUI 6  
OUI CG2  CG2  C 0 1 N N N N N N 7.852 4.514 -2.450 -2.036 -1.657 0.470  CG2  OUI 7  
OUI CD1  CD1  C 0 1 N N N N N N 6.173 6.316 -4.265 -4.456 -0.109 -0.339 CD1  OUI 8  
OUI CM   CM   C 0 1 N N N Y N N 4.216 3.733 -1.154 0.528  -0.361 -0.104 CM   OUI 9  
OUI N2   N2   N 0 1 N N N Y N N 3.646 2.618 -0.392 1.741  0.384  0.244  N2   OUI 10 
OUI H2   H1   H 0 1 N Y N Y Y N 5.533 1.506 -1.682 0.154  2.303  0.041  H1   OUI 11 
OUI H    H    H 0 1 N N N Y Y N 5.519 2.323 -3.095 -0.614 1.718  -1.313 H    OUI 12 
OUI HA   HA   H 0 1 N N N Y N N 6.238 3.447 -0.493 -0.728 0.550  1.392  HA   OUI 13 
OUI HB   HB   H 0 1 N N N N N N 6.239 5.618 -1.543 -1.944 -0.368 -1.253 HB   OUI 14 
OUI HG13 HG13 H 0 0 N N N N N N 4.537 5.286 -3.302 -3.273 0.567  1.329  HG13 OUI 15 
OUI HG12 HG12 H 0 0 N N N N N N 5.664 4.218 -4.206 -3.108 1.560  -0.139 HG12 OUI 16 
OUI HG21 HG21 H 0 0 N N N N N N 8.345 4.276 -1.496 -2.061 -1.557 1.555  HG21 OUI 17 
OUI HG22 HG22 H 0 0 N N N N N N 7.986 3.677 -3.151 -2.937 -2.168 0.132  HG22 OUI 18 
OUI HG23 HG23 H 0 0 N N N N N N 8.298 5.424 -2.877 -1.159 -2.234 0.178  HG23 OUI 19 
OUI HD12 HD12 H 0 0 N N N N N N 5.603 6.497 -5.188 -4.383 -0.133 -1.427 HD12 OUI 20 
OUI HD13 HD13 H 0 0 N N N N N N 6.101 7.198 -3.612 -4.547 -1.126 0.042  HD11 OUI 21 
OUI HD11 HD11 H 0 0 N N N N N N 7.228 6.130 -4.515 -5.333 0.469  -0.047 HD11 OUI 22 
OUI HM2  HM2  H 0 1 N N N Y N N 4.099 4.658 -0.570 0.525  -1.316 0.421  HM2  OUI 23 
OUI HM3  HM3  H 0 1 N N N Y N N 3.670 3.828 -2.104 0.505  -0.536 -1.179 HM3  OUI 24 
OUI HN2  HN2  H 0 1 N N N Y N N 3.182 1.871 -0.869 1.671  1.253  0.669  HN2  OUI 25 
OUI OXT  O1   O 0 1 N Y N Y N Y 3.646 1.312 1.529  4.068  0.544  0.295  O1   OUI 26 
OUI HXT  H2   H 0 1 N Y N Y N Y 3.196 1.345 2.365  4.914  0.128  0.082  H2   OUI 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 
OUI CD1 CG1  SING N N 1  
OUI CG1 CB   SING N N 2  
OUI CG2 CB   SING N N 3  
OUI CB  CA   SING N N 4  
OUI N   CA   SING N N 5  
OUI CA  CM   SING N N 6  
OUI CM  N2   SING N N 7  
OUI N2  C    SING N N 8  
OUI C   O    DOUB N N 9  
OUI N   H2   SING N N 10 
OUI N   H    SING N N 11 
OUI CA  HA   SING N N 12 
OUI CB  HB   SING N N 13 
OUI CG1 HG13 SING N N 14 
OUI CG1 HG12 SING N N 15 
OUI CG2 HG21 SING N N 16 
OUI CG2 HG22 SING N N 17 
OUI CG2 HG23 SING N N 18 
OUI CD1 HD12 SING N N 19 
OUI CD1 HD13 SING N N 20 
OUI CD1 HD11 SING N N 21 
OUI CM  HM2  SING N N 22 
OUI CM  HM3  SING N N 23 
OUI N2  HN2  SING N N 24 
OUI C   OXT  SING N N 25 
OUI OXT HXT  SING N N 26 
# 
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 
OUI InChI            InChI                1.03  "InChI=1S/C7H16N2O2/c1-3-5(2)6(8)4-9-7(10)11/h5-6,9H,3-4,8H2,1-2H3,(H,10,11)/t5-,6+/m0/s1" 
OUI InChIKey         InChI                1.03  XHOVPUFCTDLSHX-NTSWFWBYSA-N                                                                
OUI SMILES_CANONICAL CACTVS               3.385 "CC[C@H](C)[C@H](N)CNC(O)=O"                                                               
OUI SMILES           CACTVS               3.385 "CC[CH](C)[CH](N)CNC(O)=O"                                                                 
OUI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC[C@H](C)[C@@H](CNC(=O)O)N"                                                              
OUI SMILES           "OpenEye OEToolkits" 2.0.6 "CCC(C)C(CNC(=O)O)N"                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           OUI 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.6 
_pdbx_chem_comp_identifier.identifier        "[(2~{S},3~{S})-2-azanyl-3-methyl-pentyl]carbamic 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 
OUI "Create component" 2017-02-10 EBI  
OUI "Initial release"  2017-04-12 RCSB 
OUI "Modify atom id"   2019-05-10 EBI  
OUI "Modify backbone"  2023-11-03 PDBE 
# 
