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BioLiP Library

PDB CCD ID: VAB
Number of entries in BioLiP: 4
Chemical formula: C14 H14 N2 O3 S2
InChI: InChI=1S/C14H14N2O3S2/c1-2-7-20-14-16-10-4-3-9(8-11(10)21-14)15-12(17)5-6-13(18)19/h2-4,8H,1,5-7H2,(H,15,17)(H,18,19)
InChIKey: MTRGAKUTJCSVKA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)CCC(=O)Nc1ccc2nc(SC/C=C)sc2c1
OpenEye OEToolkits 1.9.2C=CCSc1nc2ccc(cc2s1)NC(=O)CCC(=O)O
CACTVS 3.385OC(=O)CCC(=O)Nc1ccc2nc(SCC=C)sc2c1
Name:4-oxo-4-{[2-(prop-2-en-1-ylsulfanyl)-1,3-benzothiazol-6-yl]amino}butanoic acid
ChEMBL: CHEMBL2059001
ZINC: ZINC000001573697
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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