BioLiP

PDB

BioLiP

PDB CCD ID:

CS3

Number of entries in BioLiP:

Chemical formula:

C10 H13 N O3 S2

InChI:

InChI=1S/C10H13NO3S2/c11-7(10(13)14)6-15-5-3-8(12)9-2-1-4-16-9/h1-2,4,7H,3,5-6,11H2,(H,13,14)/t7-/m0/s1

InChIKey:

QMUFEUHDBQFJTK-ZETCQYMHSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(c1sccc1)CCSCC(C(=O)O)N
CACTVS 3.341	N[CH](CSCCC(=O)c1sccc1)C(O)=O
OpenEye OEToolkits 1.5.0	c1cc(sc1)C(=O)CCSCC(C(=O)O)N
OpenEye OEToolkits 1.5.0	c1cc(sc1)C(=O)CCSC[C@@H](C(=O)O)N
CACTVS 3.341	N[C@@H](CSCCC(=O)c1sccc1)C(O)=O

Name:

S-[3-OXO-3-(2-THIENYL)PROPYL]-L-CYSTEINE;
(R)-2-AMINO-3-(3-OXO-3-(THIOPHEN-2-YL)PROPYLTHIO)PROPANOIC ACID

ZINC:

ZINC000058632416

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).