BioLiP

PDB

BioLiP

PDB CCD ID:

J2H

Number of entries in BioLiP:

Chemical formula:

C30 H28 N6 O2

InChI:

InChI=1S/C30H28N6O2/c1-22-7-5-16-31-26(22)21-34-19-14-30(15-20-34)27(37)35(29(38)36(30)28-32-17-6-18-33-28)25-12-10-24(11-13-25)23-8-3-2-4-9-23/h2-13,16-18H,14-15,19-21H2,1H3

InChIKey:

FIMHRJKSKVXMEB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1cccnc1CN2CCC3(CC2)C(=O)N(C(=O)N3c4ncccn4)c5ccc(cc5)c6ccccc6
CACTVS 3.385	Cc1cccnc1CN2CCC3(CC2)N(C(=O)N(c4ccc(cc4)c5ccccc5)C3=O)c6ncccn6

Name:

8-[(3-methylpyridin-2-yl)methyl]-3-(4-phenylphenyl)-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione

ChEMBL:

CHEMBL2043005

ZINC:

ZINC000084652045

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).