BioLiP

PDB

BioLiP

PDB CCD ID:

ZS5

Number of entries in BioLiP:

Chemical formula:

C13 H13 N O3 S

InChI:

InChI=1S/C13H13NO3S/c15-11-6-7-13(9-4-2-1-3-5-9)14(11)10(8-18-13)12(16)17/h1-5,10H,6-8H2,(H,16,17)/t10-,13+/m0/s1

InChIKey:

MYHDKADJYJOFCW-GXFFZTMASA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)[CH]1CS[C]2(CCC(=O)N12)c3ccccc3
CACTVS 3.385	OC(=O)[C@@H]1CS[C@]2(CCC(=O)N12)c3ccccc3
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C23CCC(=O)N2C(CS3)C(=O)O
ACDLabs 12.01	O=C(O)C1CSC2(CCC(=O)N12)c1ccccc1
OpenEye OEToolkits 2.0.7	c1ccc(cc1)[C@]23CCC(=O)N2[C@@H](CS3)C(=O)O

Name:

(3R,4S,7aR)-5-oxo-7a-phenylhexahydropyrrolo[2,1-b][1,3]thiazole-3-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).