BioLiP

PDB

BioLiP

PDB CCD ID:

A1L6K

Number of entries in BioLiP:

Chemical formula:

C36 H31 F N8 O4

InChI:

InChI=1S/C36H31FN8O4/c1-42(2)18-22-6-5-7-23(16-22)30-31-34(38-21-39-35(31)49-32(30)24-17-40-43(3)19-24)48-28-14-10-26(11-15-28)41-33(46)29-20-44(4)45(36(29)47)27-12-8-25(37)9-13-27/h5-17,19-21H,18H2,1-4H3,(H,41,46)

InChIKey:

WOAZQVRBSBTOAN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)Cc1cccc(c1)c2c(oc3ncnc(Oc4ccc(NC(=O)C5=CN(C)N(C5=O)c6ccc(F)cc6)cc4)c23)c7cnn(C)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)CN(C)C

Name:

~{N}-[4-[5-[3-[(dimethylamino)methyl]phenyl]-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).