BioLiP

PDB

BioLiP

PDB CCD ID:

A1IL6

Number of entries in BioLiP:

Chemical formula:

C11 H21 N O2 S

InChI:

InChI=1S/C11H21NO2S/c1-2-3-4-5-6-15-9-7-10(11(13)14)12-8-9/h9-10,12H,2-8H2,1H3,(H,13,14)/t9-,10-/m0/s1

InChIKey:

QCQBCBKPDHRDPT-UWVGGRQHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCCS[C@H]1C[C@H](NC1)C(=O)O
OpenEye OEToolkits 2.0.7	CCCCCCSC1CC(NC1)C(=O)O
CACTVS 3.385	CCCCCCS[CH]1CN[CH](C1)C(O)=O
CACTVS 3.385	CCCCCCS[C@@H]1CN[C@@H](C1)C(O)=O

Name:

(2~{S},4~{S})-4-hexylsulfanylpyrrolidine-2-carboxylic acid

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).