BioLiP

PDB

BioLiP

PDB CCD ID:

A1BK9

Number of entries in BioLiP:

Chemical formula:

C27 H30 N2 O2

InChI:

InChI=1S/C27H30N2O2/c1-18(2)30-22-11-7-20(8-12-22)24-17-29-25(16-28-26(29)15-19(24)3)21-9-13-23(14-10-21)31-27(4,5)6/h7-18H,1-6H3

InChIKey:

TWUXCBSMDFLDBC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1cc2ncc(n2cc1c3ccc(cc3)OC(C)C)c4ccc(cc4)OC(C)(C)C
CACTVS 3.385	CC(C)Oc1ccc(cc1)c2cn3c(cc2C)ncc3c4ccc(OC(C)(C)C)cc4
ACDLabs 14.52	CC(C)Oc1ccc(cc1)c1cn2c(cnc2cc1C)c1ccc(OC(C)(C)C)cc1

Name:

(4S)-3-(4-tert-butoxyphenyl)-7-methyl-6-{4-[(propan-2-yl)oxy]phenyl}imidazo[1,2-a]pyridine

ChEMBL:

CHEMBL4871246

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).