BioLiP

PDB

BioLiP

PDB CCD ID:

A1IHS

Number of entries in BioLiP:

Chemical formula:

C24 H26 N4 O

InChI:

InChI=1S/C24H26N4O/c29-23-11-6-12-24(28(23)18-19-7-2-1-3-8-19)13-15-27(16-14-24)22-17-25-20-9-4-5-10-21(20)26-22/h1-5,7-10,17H,6,11-16,18H2

InChIKey:

OYVQUEIDYQCADD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CN2C(=O)CCCC23CCN(CC3)c4cnc5ccccc5n4
CACTVS 3.385	O=C1CCCC2(CCN(CC2)c3cnc4ccccc4n3)N1Cc5ccccc5

Name:

1-(phenylmethyl)-9-quinoxalin-2-yl-1,9-diazaspiro[5.5]undecan-2-one

ChEMBL:

CHEMBL2435415

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).