BioLiP

PDB

BioLiP

PDB CCD ID:

A1L6L

Number of entries in BioLiP:

Chemical formula:

C34 H24 F N7 O4

InChI:

InChI=1S/C34H24FN7O4/c1-41-18-21(17-39-41)30-28(20-4-2-5-23(36)16-20)29-32(37-19-38-33(29)46-30)45-26-13-9-24(10-14-26)40-31(43)27-6-3-15-42(34(27)44)25-11-7-22(35)8-12-25/h2-19H,36H2,1H3,(H,40,43)

InChIKey:

NCGOROUZONSZHC-UHFFFAOYSA-N

SMILES:

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

Name:

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

ChEMBL:

CHEMBL5558836

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).