BioLiP

PDB

BioLiP

PDB CCD ID:

A1JI7

Number of entries in BioLiP:

Chemical formula:

C32 H42 N4 O3

InChI:

InChI=1S/C32H42N4O3/c1-31(2)11-16-35(17-12-31)22-26-8-9-28(29(37)20-26)34-24-32(38)13-18-36(19-14-32)30-21-27(10-15-33-30)39-23-25-6-4-3-5-7-25/h3-10,15,20-21,34,37-38H,11-14,16-19,22-24H2,1-2H3

InChIKey:

GAHIZCZCARLBMT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1(C)CCN(CC1)Cc2ccc(NCC3(O)CCN(CC3)c4cc(OCc5ccccc5)ccn4)c(O)c2
OpenEye OEToolkits 2.0.7	CC1(CCN(CC1)Cc2ccc(c(c2)O)NCC3(CCN(CC3)c4cc(ccn4)OCc5ccccc5)O)C

Name:

4-[[[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-oxidanyl-phenyl]amino]methyl]-1-(4-phenylmethoxypyridin-2-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).