439698
  -OEChem-02210610482D

 28 27  0     1  0  0  0  0  0999 V2000
    5.4641    2.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.8450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8660   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1 15  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
439698

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4Y8AAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAIEATFKAgACIAEwAgCQACQAAAIAAAACBAAAACAgQAAAAIAAAAAIBAEAEAAACAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-4-[(2S)-2-amino-2-carboxy-ethyl]sulfanyl-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-4-[(2S)-2-amino-2-carboxy-ethyl]thio-butanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-4-[(2S)-2-amino-2-carboxy-ethyl]sulfanyl-butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-amino-4-[(2S)-2-amino-2-carboxy-ethyl]sulfanyl-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-4-[(2S)-2-amino-2-carboxy-ethyl]thio-butanoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+/m0/s1/f/h10,12H

> <PUBCHEM_CACTVS_XLOGP>
-6.051

> <PUBCHEM_OPENEYE_MF>
C7H14N2O4S

> <PUBCHEM_OPENEYE_MW>
222.263

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

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

> <PUBCHEM_CACTVS_TPSA>
126.64

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
5347

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C02291

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 2.5.1.48
Is a reactant or product of enzyme EC 2.5.1.49
Is a reactant or product of enzyme EC 4.2.1.22
Is a reactant or product of enzyme EC 4.4.1.1
Is a reactant or product of enzyme EC 4.4.1.8

> <PUBCHEM_SUBSTANCE_SYNONYM>
56-88-2
C02291
L-Cystathionine

> <PUBCHEM_GENERIC_REGISTRY_NAME>
56-88-2

> <PUBCHEM_XREF_EXT_ID>
C02291

> <PUBCHEM_GENBANK_PROTEIN_ID>
3660167
3660168
3660169
3660170
13786771
13786772
15825696
15825697
15825698
15825699
15825700
15825701
23200446
23200447
23200448
23200449
23200450
23200451
27066022
27066023
27066024
27066025

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C02291

> <PUBCHEM_CID_ASSOCIATIONS>
439698  1

> <PUBCHEM_BONDANNOTATIONS>
1  4  6
10  12  5

$$$$