data_ORN
# 
_chem_comp.id                                    ORN 
_chem_comp.name                                  ORNITHINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C5 H14 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ALA 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        134.177 
_chem_comp.one_letter_code                       A 
_chem_comp.three_letter_code                     ORN 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_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 
ORN N   N    N 1 1 N N N 60.217 198.291 50.550 0.779  1.761  0.244  N   ORN 1  
ORN CA  CA   C 0 1 N N S 58.991 198.276 49.700 0.812  0.311  0.479  CA  ORN 2  
ORN CB  CB   C 0 1 N N N 58.217 196.979 49.925 -0.334 -0.355 -0.285 CB  ORN 3  
ORN CG  CG   C 0 1 N N N 57.679 196.811 51.343 -1.672 0.118  0.289  CG  ORN 4  
ORN CD  CD   C 0 1 N N N 56.975 195.478 51.502 -2.818 -0.548 -0.475 CD  ORN 5  
ORN NE  NE   N 1 1 N N N 56.147 195.435 52.723 -4.102 -0.094 0.076  NE  ORN 6  
ORN C   C    C 0 1 N N N 58.092 199.492 49.963 2.127  -0.247 -0.003 C   ORN 7  
ORN O   O    O 0 1 N N N 58.299 200.196 50.976 2.792  0.375  -0.797 O   ORN 8  
ORN OXT OXT  O 0 1 N Y N 57.212 199.757 49.119 2.559  -1.434 0.451  OXT ORN 9  
ORN H   1HN  H 0 1 N N N 60.814 197.482 50.375 1.535  2.200  0.748  H   ORN 10 
ORN HN2 2HN  H 0 1 N N N 60.733 199.163 50.438 0.881  1.944  -0.742 HN2 ORN 11 
ORN HN3 3HN  H 0 1 N Y N 59.980 198.368 51.539 -0.101 2.134  0.567  HN3 ORN 12 
ORN HA  HA   H 0 1 N N N 59.315 198.332 48.634 0.702  0.112  1.545  HA  ORN 13 
ORN HB2 1HB  H 0 1 N N N 57.392 196.882 49.180 -0.258 -1.438 -0.183 HB2 ORN 14 
ORN HB3 2HB  H 0 1 N N N 58.837 196.098 49.636 -0.275 -0.084 -1.339 HB3 ORN 15 
ORN HG2 1HG  H 0 1 N N N 58.480 196.946 52.105 -1.748 1.200  0.187  HG2 ORN 16 
ORN HG3 2HG  H 0 1 N N N 57.020 197.661 51.636 -1.731 -0.154 1.343  HG3 ORN 17 
ORN HD2 1HD  H 0 1 N N N 56.375 195.225 50.596 -2.742 -1.631 -0.373 HD2 ORN 18 
ORN HD3 2HD  H 0 1 N N N 57.699 194.631 51.473 -2.759 -0.277 -1.529 HD3 ORN 19 
ORN HE1 1HNE H 0 1 N N N 55.673 194.538 52.830 -4.858 -0.534 -0.428 HE1 ORN 20 
ORN HE2 2HNE H 0 1 N N N 56.695 195.665 53.551 -4.173 0.908  -0.018 HE2 ORN 21 
ORN HE3 3HNE H 0 1 N N N 55.484 196.209 52.748 -4.157 -0.346 1.052  HE3 ORN 22 
ORN HXT HXT  H 0 1 N Y N 56.655 200.509 49.281 3.403  -1.791 0.142  HXT ORN 23 
# 
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 
ORN N   CA  SING N N 1  
ORN N   H   SING N N 2  
ORN N   HN2 SING N N 3  
ORN N   HN3 SING N N 4  
ORN CA  CB  SING N N 5  
ORN CA  C   SING N N 6  
ORN CA  HA  SING N N 7  
ORN CB  CG  SING N N 8  
ORN CB  HB2 SING N N 9  
ORN CB  HB3 SING N N 10 
ORN CG  CD  SING N N 11 
ORN CG  HG2 SING N N 12 
ORN CG  HG3 SING N N 13 
ORN CD  NE  SING N N 14 
ORN CD  HD2 SING N N 15 
ORN CD  HD3 SING N N 16 
ORN NE  HE1 SING N N 17 
ORN NE  HE2 SING N N 18 
ORN NE  HE3 SING N N 19 
ORN C   O   DOUB N N 20 
ORN C   OXT SING N N 21 
ORN OXT HXT SING N N 22 
# 
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 
ORN SMILES           ACDLabs              10.04 "O=C(O)C([NH3+])CCC[NH3+]"                                                                      
ORN InChI            InChI                1.02b "InChI=1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+2/t4-/m0/s1/fC5H14N2O2/h6-8H/q+2" 
ORN InChIKey         InChI                1.02b AHLPHDHHMVZTML-GDGSSFHNDF                                                                       
ORN SMILES_CANONICAL CACTVS               3.341 "[NH3+]CCC[C@H]([NH3+])C(O)=O"                                                                  
ORN SMILES           CACTVS               3.341 "[NH3+]CCC[CH]([NH3+])C(O)=O"                                                                   
ORN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C[C@@H](C(=O)O)[NH3+])C[NH3+]"                                                               
ORN SMILES           "OpenEye OEToolkits" 1.5.0 "C(CC(C(=O)O)[NH3+])C[NH3+]"                                                                    
# 
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 
ORN "SYSTEMATIC NAME" ACDLabs              10.04 "(1S)-1-carboxybutane-1,4-diaminium"                    
ORN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S)-5-azaniumyl-1-hydroxy-1-oxo-pentan-2-yl]azanium" 
# 
