BioLiP

PDB

BioLiP

PDB CCD ID:

A1BTN

Number of entries in BioLiP:

Chemical formula:

C25 H15 Cl N6 O2

InChI:

InChI=1S/C25H15ClN6O2/c26-17-8-5-7-15(12-17)22-23(32-20-11-4-3-10-19(20)29-30-32)24(33)31(25(34)28-22)21-14-27-13-16-6-1-2-9-18(16)21/h1-14H,(H,28,34)

InChIKey:

ATYIYODGVCBLNF-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	Clc1cccc(c1)C=1NC(=O)N(c2cncc3ccccc32)C(=O)C=1n1nnc2ccccc21
CACTVS 3.385	Clc1cccc(c1)C2=C(n3nnc4ccccc34)C(=O)N(C(=O)N2)c5cncc6ccccc56
OpenEye OEToolkits 3.1.0.0	c1ccc2c(c1)cncc2N3C(=O)C(=C(NC3=O)c4cccc(c4)Cl)n5c6ccccc6nn5

Name:

(3M,5P,6M)-5-(1H-1,2,3-benzotriazol-1-yl)-6-(3-chlorophenyl)-3-(isoquinolin-4-yl)pyrimidine-2,4(1H,3H)-dione

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).