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Marvin 01191215362D
9 8 0 0 0 0 999 V2000
9.0943 -9.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8105 -9.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3783 -9.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0978 -10.5947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5265 -9.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6622 -9.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2427 -9.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9553 -9.7582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2392 -8.5222 0.0000 O 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 0 0 0 0
2 5 1 0 0 0 0
3 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
M END
> <ID>
CHEBI:63638
> <NAME>
vigabatrin
> <DEFINITION>
A γ-amino acid having a γ-vinyl GABA structure. It is an irreversible inhibitor of γ-aminobutyric 664 acid transaminase
> <STAR>
3
> <SECONDARY_ID>
CHEBI:9979
> <SYNONYM>
GVG; gamma-vinyl-gamma-aminobutyric acid; gamma-vinyl GABA; gamma-vinyl GABA; gamma-Vinyl GABA; 4-Amino-5-hexenoic acid
> <IUPAC_NAME>
4-aminohex-5-enoic acid
> <INN>
vigabatrinum; vigabatrine; vigabatrina; vigabatrin
> <FORMULA>
C6H11NO2
> <MASS>
129.15700
> <MONOISOTOPIC_MASS>
129.07898
> <CHARGE>
0
> <SMILES>
NC(CCC(O)=O)C=C
> <INCHI>
InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)
> <INCHIKEY>
PJDFLNIOAUIZSL-UHFFFAOYSA-N
> <CAS_REGISTRY_NUMBER>
60643-86-9
> <CHEMIDPLUS>
60643-86-9
> <DRUGBANK_ACCESSION>
DB01080
> <KEGG_COMPOUND_ACCESSION>
C07500
> <KEGG_DRUG_ACCESSION>
D00535
> <LINCS_ACCESSION>
LSM-4959
> <WIKIPEDIA_ACCESSION>
Vigabatrin
> <PUBMED_CITATION>
20018576; 20878340; 20926323; 21361740; 22061177; 22061178; 22061182; 22234618
$$$$
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