BioLiP

PDB

BioLiP

PDB CCD ID:

37G

Number of entries in BioLiP:

Chemical formula:

C28 H22 Cl2 N2 O4

InChI:

InChI=1S/C28H22Cl2N2O4/c1-15(2)27-21(26(32-36-27)25-22(29)4-3-5-23(25)30)14-35-18-9-6-16(7-10-18)17-8-11-19-20(28(33)34)13-31-24(19)12-17/h3-13,15,31H,14H2,1-2H3,(H,33,34)

InChIKey:

MUZVVRUJHSGOMN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc(cc3)c4ccc5c(c4)[nH]cc5C(=O)O
CACTVS 3.370	CC(C)c1onc(c1COc2ccc(cc2)c3ccc4c([nH]cc4C(O)=O)c3)c5c(Cl)cccc5Cl
ACDLabs 12.01	O=C(O)c2c1ccc(cc1nc2)c5ccc(OCc4c(onc4c3c(Cl)cccc3Cl)C(C)C)cc5

Name:

6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1H-indole-3-carboxylic acid

ChEMBL:

CHEMBL1835044

ZINC:

ZINC000072126044

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).