BioLiP

PDB

BioLiP

PDB CCD ID:

C3H

Number of entries in BioLiP:

Chemical formula:

C12 H24 N2 O4 S

InChI:

InChI=1S/C12H24N2O4S/c1-3-4-12(2,5-6-15)19-8-9(13)11(18)14-7-10(16)17/h9,15H,3-8,13H2,1-2H3,(H,14,18)(H,16,17)/t9-,12-/m0/s1

InChIKey:

FIKNGFBNGIHRJV-CABZTGNLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCCC(C)(CCO)SCC(C(=O)NCC(=O)O)N
CACTVS 3.385	CCC[C@@](C)(CCO)SC[C@H](N)C(=O)NCC(O)=O
OpenEye OEToolkits 2.0.6	CCC[C@@](C)(CCO)SC[C@@H](C(=O)NCC(=O)O)N
CACTVS 3.385	CCC[C](C)(CCO)SC[CH](N)C(=O)NCC(O)=O

Name:

2-[[(2~{R})-2-azanyl-3-[(3~{S})-3-methyl-1-oxidanyl-hexan-3-yl]sulfanyl-propanoyl]amino]ethanoic 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).