BioLiP

PDB

BioLiP

PDB CCD ID:

VUZ

Number of entries in BioLiP:

Chemical formula:

C22 H20 Cl N7 O

InChI:

InChI=1S/C22H20ClN7O/c1-3-20(31)25-15-6-5-7-16(11-15)26-21-18-10-14(23)8-9-19(18)28-22(29-21)27-17-12-24-30(4-2)13-17/h3,5-13H,1,4H2,2H3,(H,25,31)(H2,26,27,28,29)

InChIKey:

FCHNDUSRWAGJES-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCn1cc(cn1)Nc2nc3ccc(cc3c(n2)Nc4cccc(c4)NC(=O)C=C)Cl
CACTVS 3.385	CCn1cc(Nc2nc(Nc3cccc(NC(=O)C=C)c3)c4cc(Cl)ccc4n2)cn1

Name:

~{N}-[3-[[6-chloranyl-2-[(1-ethylpyrazol-4-yl)amino]quinazolin-4-yl]amino]phenyl]prop-2-enamide

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).