BioLiP

PDB

BioLiP

PDB CCD ID:

EF9

Number of entries in BioLiP:

Chemical formula:

C10 H17 N O3 S

InChI:

InChI=1S/C10H17NO3S/c1-7(6-15)9(12)11-4-2-3-8(5-11)10(13)14/h7-8,15H,2-6H2,1H3,(H,13,14)/t7-,8+/m1/s1

InChIKey:

DZPFHBBJBWEEDM-SFYZADRCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](CS)C(=O)N1CCC[CH](C1)C(O)=O
CACTVS 3.385	C[C@H](CS)C(=O)N1CCC[C@@H](C1)C(O)=O
OpenEye OEToolkits 2.0.7	CC(CS)C(=O)N1CCCC(C1)C(=O)O
OpenEye OEToolkits 2.0.7	C[C@H](CS)C(=O)N1CCC[C@@H](C1)C(=O)O

Name:

(3S)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidine-3-carboxylic acid

ChEMBL:

CHEMBL4764352

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).