aboutsummaryrefslogtreecommitdiff
path: root/Docking/Ligands/ChEBI_63638.sdf
diff options
context:
space:
mode:
Diffstat (limited to 'Docking/Ligands/ChEBI_63638.sdf')
-rwxr-xr-xDocking/Ligands/ChEBI_63638.sdf92
1 files changed, 92 insertions, 0 deletions
diff --git a/Docking/Ligands/ChEBI_63638.sdf b/Docking/Ligands/ChEBI_63638.sdf
new file mode 100755
index 0000000..2873bd2
--- /dev/null
+++ b/Docking/Ligands/ChEBI_63638.sdf
@@ -0,0 +1,92 @@
+
+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
+
+$$$$