BioLiP

PDB

BioLiP

PDB CCD ID:

UIK

Number of entries in BioLiP:

Chemical formula:

C22 H22 N4 O

InChI:

InChI=1S/C22H22N4O/c1-15-4-3-5-17(10-15)12-26(2)22-19-11-20(25-21(19)23-14-24-22)18-8-6-16(13-27)7-9-18/h3-11,14,27H,12-13H2,1-2H3,(H,23,24,25)

InChIKey:

KXUSCHVJJBSONI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cccc(c1)CN(C)c2c3cc([nH]c3ncn2)c4ccc(cc4)CO
CACTVS 3.385	CN(Cc1cccc(C)c1)c2ncnc3[nH]c(cc23)c4ccc(CO)cc4

Name:

[4-[4-[methyl-[(3-methylphenyl)methyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol

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).