BioLiP

PDB

BioLiP

PDB CCD ID:

A1AZ5

Number of entries in BioLiP:

Chemical formula:

C27 H45 N7 O

InChI:

InChI=1S/C27H45N7O/c1-6-14-25(35)30-22-15-16-24-23(21-22)26(28-17-10-7-8-12-19-33(2)3)32-27(31-24)29-18-11-9-13-20-34(4)5/h6,14-16,21H,7-13,17-20H2,1-5H3,(H,30,35)(H2,28,29,31,32)/b14-6+

InChIKey:

XCVDIAHHCKQHFZ-MKMNVTDBSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CN(C)CCCCCCNc1nc(nc2ccc(cc21)NC(=O)\C=C\C)NCCCCCN(C)C
OpenEye OEToolkits 2.0.7	CC=CC(=O)Nc1ccc2c(c1)c(nc(n2)NCCCCCN(C)C)NCCCCCCN(C)C
CACTVS 3.385	C/C=C/C(=O)Nc1ccc2nc(NCCCCCN(C)C)nc(NCCCCCCN(C)C)c2c1
CACTVS 3.385	CC=CC(=O)Nc1ccc2nc(NCCCCCN(C)C)nc(NCCCCCCN(C)C)c2c1
OpenEye OEToolkits 2.0.7	C/C=C/C(=O)Nc1ccc2c(c1)c(nc(n2)NCCCCCN(C)C)NCCCCCCN(C)C

Name:

(2E)-N-(4-{[6-(dimethylamino)hexyl]amino}-2-{[5-(dimethylamino)pentyl]amino}quinazolin-6-yl)but-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).