BioLiP

PDB

BioLiP

PDB CCD ID:

6V1

Number of entries in BioLiP:

Chemical formula:

C9 H14 N2 O4 S

InChI:

InChI=1S/C9H14N2O4S/c1-2-11-7(12)3-6(8(11)13)16-4-5(10)9(14)15/h5-6H,2-4,10H2,1H3,(H,14,15)/t5-,6+/m0/s1

InChIKey:

RPPKKMNJEXCQNS-NTSWFWBYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN1C(=O)C[C@@H](SC[C@H](N)C(O)=O)C1=O
OpenEye OEToolkits 2.0.5	CCN1C(=O)CC(C1=O)SCC(C(=O)O)N
CACTVS 3.385	CCN1C(=O)C[CH](SC[CH](N)C(O)=O)C1=O
OpenEye OEToolkits 2.0.5	CCN1C(=O)C[C@H](C1=O)SC[C@@H](C(=O)O)N

Name:

(2~{R})-2-azanyl-3-[(3~{R})-1-ethyl-2,5-bis(oxidanylidene)pyrrolidin-3-yl]sulfanyl-propanoic 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).