BioLiP

PDB

BioLiP

PDB CCD ID:

EG0

Number of entries in BioLiP:

Chemical formula:

C11 H19 N O3 S

InChI:

InChI=1S/C11H19NO3S/c1-8(7-16)11(15)12-4-2-9(3-5-12)6-10(13)14/h8-9,16H,2-7H2,1H3,(H,13,14)/t8-/m1/s1

InChIKey:

FPXOJLHTOWZYDD-MRVPVSSYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](CS)C(=O)N1CCC(CC1)CC(O)=O
OpenEye OEToolkits 2.0.7	C[C@H](CS)C(=O)N1CCC(CC1)CC(=O)O
CACTVS 3.385	C[C@H](CS)C(=O)N1CCC(CC1)CC(O)=O
OpenEye OEToolkits 2.0.7	CC(CS)C(=O)N1CCC(CC1)CC(=O)O

Name:

2-[1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidin-4-yl]ethanoic acid

ChEMBL:

CHEMBL4793896

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).