BioLiP

PDB

BioLiP

PDB CCD ID:

A1BTO

Number of entries in BioLiP:

Chemical formula:

C28 H17 Cl N6 O2

InChI:

InChI=1S/C28H17ClN6O2/c1-2-14-33-25(18-9-7-10-20(29)15-18)26(35-23-13-6-5-12-22(23)31-32-35)27(36)34(28(33)37)24-17-30-16-19-8-3-4-11-21(19)24/h1,3-13,15-17H,14H2

InChIKey:

ZAWYJTRWMXCCSD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	C#CCN1C(=C(C(=O)N(C1=O)c2cncc3c2cccc3)n4c5ccccc5nn4)c6cccc(c6)Cl
CACTVS 3.385	Clc1cccc(c1)C2=C(n3nnc4ccccc34)C(=O)N(C(=O)N2CC#C)c5cncc6ccccc56
ACDLabs 14.52	Clc1cccc(c1)C=1N(CC#C)C(=O)N(c2cncc3ccccc32)C(=O)C=1n1nnc2ccccc21

Name:

(3M,5P,6M)-5-(1H-1,2,3-benzotriazol-1-yl)-6-(3-chlorophenyl)-3-(isoquinolin-4-yl)-1-(prop-2-yn-1-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).