BioLiP

PDB

BioLiP

PDB CCD ID:

9H6

Number of entries in BioLiP:

Chemical formula:

C21 H24 N4 O2

InChI:

InChI=1S/C21H24N4O2/c1-24-17-9-5-3-7-15(17)21(19(24)27)10-12-25(13-11-21)20-22-16-8-4-2-6-14(16)18(26)23-20/h3,5,7,9H,2,4,6,8,10-13H2,1H3,(H,22,23,26)

InChIKey:

QGWDNAJCJCGIMZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C15(C(N(C)c2ccccc12)=O)CCN(C=4NC(C=3CCCCC=3N=4)=O)CC5
OpenEye OEToolkits 2.0.6	CN1c2ccccc2C3(C1=O)CCN(CC3)C4=NC5=C(CCCC5)C(=O)N4
CACTVS 3.385	CN1C(=O)C2(CCN(CC2)C3=NC4=C(CCCC4)C(=O)N3)c5ccccc15

Name:

1-methyl-1'-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)spiro[indole-3,4'-piperidin]-2(1H)-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).