BioLiP

PDB

BioLiP

PDB CCD ID:

3GS

Number of entries in BioLiP:

Chemical formula:

C16 H14 F N O5 S

InChI:

InChI=1S/C16H14FNO5S/c1-22-15(19)12-11-7-24(21)8-18(11)14(13(12)16(20)23-2)9-4-3-5-10(17)6-9/h3-6H,7-8H2,1-2H3/t24-/m1/s1

InChIKey:

KCIMLJNZZQRAFE-XMMPIXPASA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)c1c2C[S](=O)Cn2c(c3cccc(F)c3)c1C(=O)OC
ACDLabs 12.01	O=S2Cc1c(c(c(n1C2)c3cccc(F)c3)C(=O)OC)C(=O)OC
OpenEye OEToolkits 1.7.6	COC(=O)c1c2n(c(c1C(=O)OC)c3cccc(c3)F)CS(=O)C2
CACTVS 3.385	COC(=O)c1c2C[S@@](=O)Cn2c(c3cccc(F)c3)c1C(=O)OC
OpenEye OEToolkits 1.7.6	COC(=O)c1c2n(c(c1C(=O)OC)c3cccc(c3)F)C[S@](=O)C2

Name:

dimethyl (2R)-5-(3-fluorophenyl)-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate 2-oxide

ZINC:

ZINC000001383387

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).