BioLiP

PDB

BioLiP

PDB CCD ID:

W49

Number of entries in BioLiP:

Chemical formula:

C21 H15 F N4 O2

InChI:

InChI=1S/C21H15FN4O2/c1-3-18-16-10-14(22)9-15(19(16)25-24-18)17-11-26(21(28)23-20(17)27)12(2)13-7-5-4-6-8-13/h1,4-12H,2H3,(H,24,25)(H,23,27,28)/t12-/m0/s1

InChIKey:

XZWWEKACMFDCHL-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@@H](c1ccccc1)N2C=C(C(=O)NC2=O)c3cc(cc4c3[nH]nc4C#C)F
OpenEye OEToolkits 2.0.7	CC(c1ccccc1)N2C=C(C(=O)NC2=O)c3cc(cc4c3[nH]nc4C#C)F
CACTVS 3.385	C[CH](N1C=C(C(=O)NC1=O)c2cc(F)cc3c(n[nH]c23)C#C)c4ccccc4
CACTVS 3.385	C[C@H](N1C=C(C(=O)NC1=O)c2cc(F)cc3c(n[nH]c23)C#C)c4ccccc4

Name:

5-(3-ethynyl-5-fluoranyl-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).