BioLiP

PDB

BioLiP

PDB CCD ID:

A1JI8

Number of entries in BioLiP:

Chemical formula:

C31 H42 N6 O2

InChI:

InChI=1S/C31H42N6O2/c1-30(2)10-14-36(15-11-30)21-25-8-9-26(27(38)18-25)33-22-31(39)12-16-37(17-13-31)29-19-28(34-23-35-29)32-20-24-6-4-3-5-7-24/h3-9,18-19,23,33,38-39H,10-17,20-22H2,1-2H3,(H,32,34,35)

InChIKey:

LGMWZDAECPCPJC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1(CCN(CC1)Cc2ccc(c(c2)O)NCC3(CCN(CC3)c4cc(ncn4)NCc5ccccc5)O)C
CACTVS 3.385	CC1(C)CCN(CC1)Cc2ccc(NCC3(O)CCN(CC3)c4cc(NCc5ccccc5)ncn4)c(O)c2

Name:

4-[[[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-oxidanyl-phenyl]amino]methyl]-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-4-ol

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).