BioLiP

PDB

BioLiP

PDB CCD ID:

EWR

Number of entries in BioLiP:

Chemical formula:

C25 H29 N O4 S

InChI:

InChI=1S/C25H29NO4S/c1-4-29-24(25(27)28)17-19-6-10-21(11-7-19)30-16-15-26-18(2)5-14-23(26)20-8-12-22(31-3)13-9-20/h5-14,24H,4,15-17H2,1-3H3,(H,27,28)/t24-/m0/s1

InChIKey:

MRWFZSLZNUJVQW-DEOSSOPVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCO[CH](Cc1ccc(OCCn2c(C)ccc2c3ccc(SC)cc3)cc1)C(O)=O
OpenEye OEToolkits 2.0.7	CCOC(Cc1ccc(cc1)OCCn2c(ccc2c3ccc(cc3)SC)C)C(=O)O
CACTVS 3.385	CCO[C@@H](Cc1ccc(OCCn2c(C)ccc2c3ccc(SC)cc3)cc1)C(O)=O
OpenEye OEToolkits 2.0.7	CCO[C@@H](Cc1ccc(cc1)OCCn2c(ccc2c3ccc(cc3)SC)C)C(=O)O

Name:

(2S)-2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid

ChEMBL:

CHEMBL4297530

DrugBank:

DB13115

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).