BioLiP

PDB

BioLiP

PDB CCD ID:

VK6

Number of entries in BioLiP:

Chemical formula:

C16 H17 N3 O6 S2

InChI:

InChI=1S/C16H17N3O6S2/c20-14(21)8-12-10-26-16(19(12)23)17-15(22)11-6-7-18(9-11)27(24,25)13-4-2-1-3-5-13/h1-5,10-11,23H,6-9H2,(H,20,21)/b17-16-/t11-/m1/s1

InChIKey:

SIHOQGBZZIZREU-RRGFCBMYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	ON1C(=CSC1=NC(=O)[C@@H]2CCN(C2)[S](=O)(=O)c3ccccc3)CC(O)=O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)S(=O)(=O)N2CC[C@H](C2)C(=O)/N=C\3/N(C(=CS3)CC(=O)O)O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)S(=O)(=O)N2CCC(C2)C(=O)N=C3N(C(=CS3)CC(=O)O)O
CACTVS 3.385	ON1C(=CSC1=NC(=O)[CH]2CCN(C2)[S](=O)(=O)c3ccccc3)CC(O)=O

Name:

2-[(2~{Z})-3-oxidanyl-2-[(3~{R})-1-(phenylsulfonyl)pyrrolidin-3-yl]carbonylimino-1,3-thiazol-4-yl]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).