BioLiP

PDB

BioLiP

PDB CCD ID:

DQ1

Number of entries in BioLiP:

Chemical formula:

C22 H27 N5 O4

InChI:

InChI=1S/C22H27N5O4/c1-3-30-20(28)5-4-10-31-19-12-15(7-9-18(19)29-2)25-13-14-6-8-17-16(11-14)21(23)27-22(24)26-17/h6-9,11-12,25H,3-5,10,13H2,1-2H3,(H4,23,24,26,27)

InChIKey:

YUHXPHNBJFUHSN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	CCOC(=O)CCCOc1cc(NCc2ccc3nc(N)nc(N)c3c2)ccc1OC
OpenEye OEToolkits 1.7.0	CCOC(=O)CCCOc1cc(ccc1OC)NCc2ccc3c(c2)c(nc(n3)N)N

Name:

ethyl 4-(5-{[(2,4-diaminoquinazolin-6-yl)methyl]amino}-2-methoxyphenoxy)butanoate

ChEMBL:

CHEMBL1165388

ZINC:

ZINC000034875815

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).