BioLiP

PDB

BioLiP

PDB CCD ID:

UXE

Number of entries in BioLiP:

Chemical formula:

C30 H41 N7 O

InChI:

InChI=1S/C30H41N7O/c1-29(2)10-14-36(15-11-29)21-26-9-8-25(20-31-26)33-22-30(38)12-16-37(17-13-30)28-18-27(34-23-35-28)32-19-24-6-4-3-5-7-24/h3-9,18,20,23,33,38H,10-17,19,21-22H2,1-2H3,(H,32,34,35)

InChIKey:

GTLDMCHZRAFXCB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1(CCN(CC1)Cc2ccc(cn2)NCC3(CCN(CC3)c4cc(ncn4)NCc5ccccc5)O)C
CACTVS 3.385	CC1(C)CCN(CC1)Cc2ccc(NCC3(O)CCN(CC3)c4cc(NCc5ccccc5)ncn4)cn2

Name:

4-[[[6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridin-3-yl]amino]methyl]-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-4-ol

ChEMBL:

CHEMBL5091512

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).