BioLiP

PDB

BioLiP

PDB CCD ID:

TXM

Number of entries in BioLiP:

Chemical formula:

C20 H18 O3 S

InChI:

InChI=1S/C20H18O3S/c1-12(2)18(20(21)22)19-15-11-13(3)6-8-16(15)23-17(19)9-7-14-5-4-10-24-14/h4-6,8,10-12,18H,1-3H3,(H,21,22)/t18-/m0/s1

InChIKey:

FTQGKZDOBXOFOX-SFHVURJKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)[CH](C(O)=O)c1c(oc2ccc(C)cc12)C#Cc3sccc3
CACTVS 3.385	CC(C)[C@H](C(O)=O)c1c(oc2ccc(C)cc12)C#Cc3sccc3
OpenEye OEToolkits 2.0.7	Cc1ccc2c(c1)c(c(o2)C#Cc3cccs3)C(C(C)C)C(=O)O
ACDLabs 12.01	c3cc1c(c(C(C(C)C)C(O)=O)c(o1)C#Cc2sccc2)cc3C
OpenEye OEToolkits 2.0.7	Cc1ccc2c(c1)c(c(o2)C#Cc3cccs3)[C@H](C(C)C)C(=O)O

Name:

(2S)-3-methyl-2-{5-methyl-2-[(thiophen-2-yl)ethynyl]-1-benzofuran-3-yl}butanoic 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).