BioLiP

PDB

BioLiP

PDB CCD ID:

A1ASY

Number of entries in BioLiP:

Chemical formula:

C23 H30 N6

InChI:

InChI=1S/C23H30N6/c1-16(2)28-11-13-29(14-12-28)22-19-5-3-4-6-21(19)26-23(27-22)25-18-7-8-20-17(15-18)9-10-24-20/h7-10,15-16,24H,3-6,11-14H2,1-2H3,(H,25,26,27)

InChIKey:

JEHYYKGFZHZHPC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CC(C)N1CCN(CC1)c1nc(Nc2cc3cc[NH]c3cc2)nc2CCCCc12
CACTVS 3.385	CC(C)N1CCN(CC1)c2nc(Nc3ccc4[nH]ccc4c3)nc5CCCCc25
OpenEye OEToolkits 2.0.7	CC(C)N1CCN(CC1)c2c3c(nc(n2)Nc4ccc5c(c4)cc[nH]5)CCCC3

Name:

N-(1H-indol-5-yl)-4-[4-(propan-2-yl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine

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).