21236
  -OEChem-01300816272D

 22 21  0     1  0  0  0  0  0999 V2000
    5.4641    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  2  0  0  0  0
  6  3  1  6  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
21236

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
93.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQCCABAAgAIAACQCAAAAAAAAAAAAIGAAAACABIAgAAAQAAEEAAAAAGYSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-aminohexanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-aminohexanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-aminohexanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-aminohexanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-aminohexanoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1/f/h8H

> <PUBCHEM_CACTVS_XLOGP>
-1.3

> <PUBCHEM_EXACT_MASS>
131.094629

> <PUBCHEM_MOLECULAR_FORMULA>
C6H13NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
131.17292

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC[C@@H](C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
63.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
131.094629

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_SUBSTANCE_ID>
826727

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MMDB

> <PUBCHEM_MMDB_MOLECULE_NAME>
NLE

> <PUBCHEM_EXT_DATASOURCE_REGID>
23823.5

> <PUBCHEM_SUBSTANCE_COMMENT>
PDB Accession Code 1MMT
Crystal Structure Of Ternary Complex Of The Catalytic Domain Of Human Phenylalanine Hydroxylase (Fe(Ii)) Complexed With Tetrahydrobiopterin And Norleucine
Oxidoreductase
Crystal Structure Of Ternary Complex Of The Catalytic Domain Of Human Phenylalanine Hydroxylase (Fe(Ii)) Complexed With Tetrahydrobiopterin And Norleucine Basket-Arrangement, 13 Alpha-Helices, 8 Beta-Strands, Ferrous Iron Mol_id: 1; Molecule: Phenylalanine-4-Hydroxylase; Chain: A; Fragment: Catalytic Domain (Residues 103-427); Ec: 1.14.16.1; Engineered: Yes

> <PUBCHEM_SUBSTANCE_SYNONYM>
NLE

> <PUBCHEM_XREF_EXT_ID>
23823.5

> <PUBCHEM_NCBI_MMDB_ID>
23823

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.ncbi.nlm.nih.gov/Structure/MMDB/mmdb.shtml

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ncbi.nlm.nih.gov/Structure/mmdb/mmdbsrv.cgi?uid=23823

> <PUBCHEM_CID_ASSOCIATIONS>
21236  1

> <PUBCHEM_BONDANNOTATIONS>
6  3  6

$$$$