data_N10
# 
_chem_comp.id                                    N10 
_chem_comp.name                                  "O-[(HEXYLAMINO)CARBONYL]-L-SERINE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C10 H20 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               SER 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-05-31 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        232.277 
_chem_comp.one_letter_code                       S 
_chem_comp.three_letter_code                     N10 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
N10 C1   C1   C 0 1 N N N 21.880 58.021 31.018 -0.433 -0.303 0.119  C1   N10 1  
N10 O2   O2   O 0 1 N N N 22.444 57.724 32.074 -0.508 -1.358 0.717  O2   N10 2  
N10 N    N    N 0 1 N N N 23.706 60.288 32.512 -3.965 1.869  0.318  N    N10 3  
N10 CA   CA   C 0 1 N N S 23.894 60.681 31.111 -3.973 0.589  -0.403 CA   N10 4  
N10 CB   CB   C 0 1 N N N 23.516 59.532 30.190 -2.819 -0.284 0.094  CB   N10 5  
N10 OG   OG   O 0 1 N N N 22.151 59.141 30.354 -1.556 0.343  -0.250 OG   N10 6  
N10 N1   N1   N 0 1 N N N 20.947 57.330 30.383 0.773  0.224  -0.170 N1   N10 7  
N10 CA1  CA1  C 0 1 N N N 20.455 56.029 30.798 1.995  -0.478 0.232  CA1  N10 8  
N10 CB2  CB2  C 0 1 N N N 20.879 54.922 29.859 3.216  0.328  -0.213 CB2  N10 9  
N10 CG3  CG3  C 0 1 N N N 22.388 54.657 29.844 4.492  -0.405 0.206  CG3  N10 10 
N10 CD4  CD4  C 0 1 N N N 22.907 53.652 28.811 5.714  0.401  -0.239 CD4  N10 11 
N10 CG5  CG5  C 0 1 N N N 24.401 53.443 28.895 6.989  -0.332 0.181  CG5  N10 12 
N10 CD6  CD6  C 0 1 N N N 24.898 52.429 27.861 8.211  0.474  -0.265 CD6  N10 13 
N10 C    C    C 0 1 N N N 23.090 61.899 30.720 -5.281 -0.118 -0.156 C    N10 14 
N10 O    O    O 0 1 N N N 23.435 62.566 29.763 -5.959 0.182  0.797  O    N10 15 
N10 OXT  OXT  O 0 1 N Y N 21.999 62.168 31.427 -5.692 -1.081 -0.996 OXT  N10 16 
N10 HN1A 1HN  H 0 0 N N N 23.663 59.291 32.576 -4.678 2.489  -0.037 HN1A N10 17 
N10 HN2  2HN  H 0 1 N Y N 24.473 60.624 33.058 -4.073 1.725  1.311  HN2  N10 18 
N10 HA   HA   H 0 1 N N N 24.959 60.936 31.005 -3.856 0.773  -1.471 HA   N10 19 
N10 HB1  1HB  H 0 1 N N N 23.667 59.852 29.148 -2.888 -0.394 1.176  HB1  N10 20 
N10 HB2  2HB  H 0 1 N N N 24.151 58.670 30.442 -2.878 -1.266 -0.376 HB2  N10 21 
N10 HN1  HN1  H 0 1 N N N 20.552 57.733 29.557 0.833  1.069  -0.643 HN1  N10 22 
N10 HA11 1HA1 H 0 0 N N N 20.854 55.809 31.799 2.009  -0.591 1.316  HA11 N10 23 
N10 HA12 2HA1 H 0 0 N N N 19.356 56.069 30.795 2.019  -1.462 -0.236 HA12 N10 24 
N10 HB21 1HB2 H 0 0 N N N 20.376 53.997 30.176 3.202  0.441  -1.297 HB21 N10 25 
N10 HB22 2HB2 H 0 0 N N N 20.600 55.240 28.844 3.193  1.312  0.255  HB22 N10 26 
N10 HG31 1HG3 H 0 0 N N N 22.882 55.618 29.636 4.506  -0.518 1.290  HG31 N10 27 
N10 HG32 2HG3 H 0 0 N N N 22.614 54.210 30.823 4.516  -1.389 -0.262 HG32 N10 28 
N10 HD41 1HD4 H 0 0 N N N 22.411 52.686 28.988 5.699  0.514  -1.323 HD41 N10 29 
N10 HD42 2HD4 H 0 0 N N N 22.683 54.056 27.813 5.690  1.385  0.229  HD42 N10 30 
N10 HG51 1HG5 H 0 0 N N N 24.901 54.405 28.712 7.004  -0.445 1.265  HG51 N10 31 
N10 HG52 2HG5 H 0 0 N N N 24.635 53.051 29.896 7.013  -1.316 -0.287 HG52 N10 32 
N10 HD61 1HD6 H 0 0 N N N 25.017 52.926 26.887 8.196  0.587  -1.349 HD61 N10 33 
N10 HD62 2HD6 H 0 0 N N N 25.867 52.020 28.185 8.187  1.458  0.204  HD62 N10 34 
N10 HD63 3HD6 H 0 0 N N N 24.167 51.612 27.768 9.120  -0.049 0.034  HD63 N10 35 
N10 HXT  HXT  H 0 1 N Y N 21.567 62.933 31.065 -6.538 -1.506 -0.797 HXT  N10 36 
# 
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 
N10 C1  OG   SING N N 1  
N10 C1  N1   SING N N 2  
N10 C1  O2   DOUB N N 3  
N10 N   CA   SING N N 4  
N10 N   HN1A SING N N 5  
N10 N   HN2  SING N N 6  
N10 CA  CB   SING N N 7  
N10 CA  C    SING N N 8  
N10 CA  HA   SING N N 9  
N10 CB  OG   SING N N 10 
N10 CB  HB1  SING N N 11 
N10 CB  HB2  SING N N 12 
N10 N1  CA1  SING N N 13 
N10 N1  HN1  SING N N 14 
N10 CA1 CB2  SING N N 15 
N10 CA1 HA11 SING N N 16 
N10 CA1 HA12 SING N N 17 
N10 CB2 CG3  SING N N 18 
N10 CB2 HB21 SING N N 19 
N10 CB2 HB22 SING N N 20 
N10 CG3 CD4  SING N N 21 
N10 CG3 HG31 SING N N 22 
N10 CG3 HG32 SING N N 23 
N10 CD4 CG5  SING N N 24 
N10 CD4 HD41 SING N N 25 
N10 CD4 HD42 SING N N 26 
N10 CG5 CD6  SING N N 27 
N10 CG5 HG51 SING N N 28 
N10 CG5 HG52 SING N N 29 
N10 CD6 HD61 SING N N 30 
N10 CD6 HD62 SING N N 31 
N10 CD6 HD63 SING N N 32 
N10 C   O    DOUB N N 33 
N10 C   OXT  SING N N 34 
N10 OXT HXT  SING N N 35 
# 
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 
N10 SMILES           ACDLabs              10.04 "O=C(O)C(N)COC(=O)NCCCCCC"                                                                                           
N10 InChI            InChI                1.02b "InChI=1/C10H20N2O4/c1-2-3-4-5-6-12-10(15)16-7-8(11)9(13)14/h8H,2-7,11H2,1H3,(H,12,15)(H,13,14)/t8-/m0/s1/f/h12-13H" 
N10 InChIKey         InChI                1.02b XOZLSURLRCSCTN-HHXMVNHRDZ                                                                                            
N10 SMILES_CANONICAL CACTVS               3.341 "CCCCCCNC(=O)OC[C@H](N)C(O)=O"                                                                                       
N10 SMILES           CACTVS               3.341 "CCCCCCNC(=O)OC[CH](N)C(O)=O"                                                                                        
N10 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCNC(=O)OC[C@@H](C(=O)O)N"                                                                                      
N10 SMILES           "OpenEye OEToolkits" 1.5.0 "CCCCCCNC(=O)OCC(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 
N10 "SYSTEMATIC NAME" ACDLabs              10.04 "O-(hexylcarbamoyl)-L-serine"                      
N10 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(hexylcarbamoyloxy)propanoic acid" 
# 
