BioLiP

PDB

BioLiP

PDB CCD ID:

9SU

Number of entries in BioLiP:

Chemical formula:

C20 H23 Cl N4 O

InChI:

InChI=1S/C20H23ClN4O/c21-14-5-3-7-16-17(14)20(12-22-16)8-10-25(11-9-20)19-23-15-6-2-1-4-13(15)18(26)24-19/h3,5,7,22H,1-2,4,6,8-12H2,(H,23,24,26)

InChIKey:

VYNMMNYWFMDPRI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc2c(c(c1)Cl)C3(CCN(CC3)C4=NC5=C(CCCC5)C(=O)N4)CN2
ACDLabs 12.01	C15(CNc2c1c(ccc2)Cl)CCN(C=4NC(C=3CCCCC=3N=4)=O)CC5
CACTVS 3.385	Clc1cccc2NCC3(CCN(CC3)C4=NC5=C(CCCC5)C(=O)N4)c12

Name:

2-(4-chloro-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)-5,6,7,8-tetrahydroquinazolin-4(3H)-one

ChEMBL:

CHEMBL4441713

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).