BioLiP

PDB

BioLiP

PDB CCD ID:

1KC

Number of entries in BioLiP:

Chemical formula:

C8 H14 O3 S

InChI:

InChI=1S/C8H14O3S/c1-12-5-3-2-4-7(9)6-8(10)11/h2,4,7,9H,3,5-6H2,1H3,(H,10,11)/b4-2-/t7-/m1/s1

InChIKey:

XJDXZZBSTXLALG-DQZUBPPWSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CSCC\C=C/[C@@H](O)CC(O)=O
OpenEye OEToolkits 1.7.6	CSCCC=CC(CC(=O)O)O
OpenEye OEToolkits 1.7.6	CSCCC=C[C@H](CC(=O)O)O
CACTVS 3.370	CSCCC=C[CH](O)CC(O)=O

Name:

(3S)-7-methylsulfanyl-3-oxidanyl-hept-4-enoic acid

ZINC:

ZINC000098207983

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

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).