BioLiP

PDB

BioLiP

PDB CCD ID:

A1AZ6

Number of entries in BioLiP:

Chemical formula:

C29 H50 N8 O

InChI:

InChI=1S/C29H50N8O/c1-35(2)20-12-8-7-10-18-30-28-25-23-24(32-27(38)15-14-22-37(5)6)16-17-26(25)33-29(34-28)31-19-11-9-13-21-36(3)4/h14-17,23H,7-13,18-22H2,1-6H3,(H,32,38)(H2,30,31,33,34)/b15-14+

InChIKey:

YCBIMOYJAYMCOJ-CCEZHUSRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(C)CCCCCCNc1c2cc(ccc2nc(n1)NCCCCCN(C)C)NC(=O)C=CCN(C)C
OpenEye OEToolkits 2.0.7	CN(C)CCCCCCNc1c2cc(ccc2nc(n1)NCCCCCN(C)C)NC(=O)/C=C/CN(C)C
CACTVS 3.385	CN(C)CCCCCCNc1nc(NCCCCCN(C)C)nc2ccc(NC(=O)C=CCN(C)C)cc12
CACTVS 3.385	CN(C)CCCCCCNc1nc(NCCCCCN(C)C)nc2ccc(NC(=O)\C=C\CN(C)C)cc12
ACDLabs 12.01	CN(C)C\C=C\C(=O)Nc1cc2c(cc1)nc(NCCCCCN(C)C)nc2NCCCCCCN(C)C

Name:

(2E)-4-(dimethylamino)-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).