BioLiP

PDB

BioLiP

PDB CCD ID:

708

Number of entries in BioLiP:

Chemical formula:

C29 H26 Cl3 N O5 S

InChI:

InChI=1S/C29H26Cl3NO5S/c1-17(2)27-22(26(33-38-27)16-39(36)28-23(30)7-4-8-24(28)31)15-37-21-12-11-19(25(32)14-21)10-9-18-5-3-6-20(13-18)29(34)35/h3-14,17,36,39H,15-16H2,1-2H3,(H,34,35)/b10-9+

InChIKey:

MUAOISKUROHRCK-MDZDMXLPSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(C)c1onc(C[SH](O)c2c(Cl)cccc2Cl)c1COc3ccc(C=Cc4cccc(c4)C(O)=O)c(Cl)c3
ACDLabs 10.04	O=C(O)c1cccc(c1)\C=C\c4ccc(OCc2c(onc2CS(O)c3c(Cl)cccc3Cl)C(C)C)cc4Cl
CACTVS 3.341	CC(C)c1onc(C[SH](O)c2c(Cl)cccc2Cl)c1COc3ccc(/C=C/c4cccc(c4)C(O)=O)c(Cl)c3
OpenEye OEToolkits 1.5.0	CC(C)c1c(c(no1)CS(c2c(cccc2Cl)Cl)O)COc3ccc(c(c3)Cl)C=Cc4cccc(c4)C(=O)O
OpenEye OEToolkits 1.5.0	CC(C)c1c(c(no1)C[S@H](c2c(cccc2Cl)Cl)O)COc3ccc(c(c3)Cl)\C=C\c4cccc(c4)C(=O)O

Name:

3-[(E)-2-(2-chloro-4-{[3-{[(R)-(2,6-dichlorophenyl)(hydroxy)-lambda~4~-sulfanyl]methyl}-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic 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).