BioLiP

PDB

BioLiP

PDB CCD ID:

W3R

Number of entries in BioLiP:

Chemical formula:

C19 H16 N4 O2

InChI:

InChI=1S/C19H16N4O2/c1-12(13-6-3-2-4-7-13)23-11-16(18(24)21-19(23)25)15-9-5-8-14-10-20-22-17(14)15/h2-12H,1H3,(H,20,22)(H,21,24,25)/t12-/m0/s1

InChIKey:

NGIUEWQDJPVTOK-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(c1ccccc1)N2C=C(C(=O)NC2=O)c3cccc4c3[nH]nc4
CACTVS 3.385	C[C@H](N1C=C(C(=O)NC1=O)c2cccc3cn[nH]c23)c4ccccc4
OpenEye OEToolkits 2.0.7	C[C@@H](c1ccccc1)N2C=C(C(=O)NC2=O)c3cccc4c3[nH]nc4
CACTVS 3.385	C[CH](N1C=C(C(=O)NC1=O)c2cccc3cn[nH]c23)c4ccccc4

Name:

5-(1H-indazol-7-yl)-1-[(1S)-1-phenylethyl]pyrimidine-2,4-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).