BioLiP

PDB

BioLiP

PDB CCD ID:

A1BTP

Number of entries in BioLiP:

Chemical formula:

C23 H18 N6 O2

InChI:

InChI=1S/C23H18N6O2/c1-3-12-27-15(2)21(29-19-11-7-6-10-18(19)25-26-29)22(30)28(23(27)31)20-14-24-13-16-8-4-5-9-17(16)20/h3-11,13-14H,1,12H2,2H3

InChIKey:

XABRTHMDLNMZPM-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	CC=1N(CC=C)C(=O)N(c2cncc3ccccc32)C(=O)C=1n1nnc2ccccc21
OpenEye OEToolkits 3.1.0.0	CC1=C(C(=O)N(C(=O)N1CC=C)c2cncc3c2cccc3)n4c5ccccc5nn4
CACTVS 3.385	CC1=C(n2nnc3ccccc23)C(=O)N(C(=O)N1CC=C)c4cncc5ccccc45

Name:

(3M,5P)-5-(1H-1,2,3-benzotriazol-1-yl)-3-(isoquinolin-4-yl)-6-methyl-1-(prop-2-en-1-yl)pyrimidine-2,4(1H,3H)-dione;
(3M,5P)-5-(1H-1,2,3-benzotriazol-1-yl)-3-(isoquinolin-4-yl)-6-methyl-1-(prop-2-yn-1-yl)pyrimidine-2,4(1H,3H)-dione, bound form

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).