BioLiP

PDB

BioLiP

PDB CCD ID:

A1L6J

Number of entries in BioLiP:

Chemical formula:

C33 H25 F N8 O4

InChI:

InChI=1S/C33H25FN8O4/c1-40-16-20(15-38-40)29-27(19-4-3-5-22(35)14-19)28-31(36-18-37-32(28)46-29)45-25-12-8-23(9-13-25)39-30(43)26-17-41(2)42(33(26)44)24-10-6-21(34)7-11-24/h3-18H,35H2,1-2H3,(H,39,43)

InChIKey:

ROQFVBHLGRGANE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cc(cn1)c2oc3ncnc(Oc4ccc(NC(=O)C5=CN(C)N(C5=O)c6ccc(F)cc6)cc4)c3c2c7cccc(N)c7
OpenEye OEToolkits 2.0.7	Cn1cc(cn1)c2c(c3c(o2)ncnc3Oc4ccc(cc4)NC(=O)C5=CN(N(C5=O)c6ccc(cc6)F)C)c7cccc(c7)N

Name:

~{N}-[4-[5-(3-aminophenyl)-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-1-methyl-3-oxidanylidene-pyrazole-4-carboxamide

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).