BioLiP

PDB

BioLiP

PDB CCD ID:

SLE

Number of entries in BioLiP:

Chemical formula:

C7 H14 O2 S

InChI:

InChI=1S/C7H14O2S/c1-5(2)3-6(4-10)7(8)9/h5-6,10H,3-4H2,1-2H3,(H,8,9)/t6-/m1/s1

InChIKey:

GCTDRFXPPSVRRP-ZCFIWIBFSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(C)C[C@H](CS)C(O)=O
OpenEye OEToolkits 1.5.0	CC(C)CC(CS)C(=O)O
OpenEye OEToolkits 1.5.0	CC(C)C[C@H](CS)C(=O)O
ACDLabs 10.04	O=C(O)C(CC(C)C)CS
CACTVS 3.341	CC(C)C[CH](CS)C(O)=O

Name:

2-(THIOMETHYLENE)-4-METHYLPENTANOIC ACID

DrugBank:

DB02996

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).