BioLiP

PDB

BioLiP

PDB CCD ID:

K9M

Number of entries in BioLiP:

Chemical formula:

C24 H27 N5 O

InChI:

InChI=1S/C24H27N5O/c1-2-23(30)27-12-14-28(15-13-27)24-20-10-11-29(16-21(20)25-17-26-24)22-9-5-7-18-6-3-4-8-19(18)22/h3-9,17H,2,10-16H2,1H3

InChIKey:

XUTSLHHFLGGLJU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCC(=O)N1CCN(CC1)c2c3c(ncn2)CN(CC3)c4cccc5c4cccc5
CACTVS 3.385	CCC(=O)N1CCN(CC1)c2ncnc3CN(CCc23)c4cccc5ccccc45
ACDLabs 12.01	c5c(N2Cc3ncnc(N1CCN(CC1)C(=O)CC)c3CC2)c4ccccc4cc5

Name:

1-{4-[7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one

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).