BioLiP

PDB

BioLiP

PDB CCD ID:

A1AAW

Number of entries in BioLiP:

Chemical formula:

C24 H26 N6 O

InChI:

InChI=1S/C24H26N6O/c1-4-22(31)29-7-9-30(10-8-29)24-18-11-16(3)17(12-21(18)25-14-26-24)23-15(2)5-6-20-19(23)13-27-28-20/h5-6,11-14H,4,7-10H2,1-3H3,(H,27,28)

InChIKey:

YBVLCRFLZWBNTJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(=O)N1CCN(CC1)c2c3cc(c(cc3ncn2)c4c(ccc5c4c[nH]n5)C)C
CACTVS 3.385	CCC(=O)N1CCN(CC1)c2ncnc3cc(c(C)cc23)c4c(C)ccc5n[nH]cc45
ACDLabs 12.01	CCC(=O)N1CCN(CC1)c1ncnc2cc(c3c(C)ccc4n[NH]cc34)c(C)cc21

Name:

1-{4-[(7M)-6-methyl-7-(5-methyl-2H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl}propan-1-one

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).