BioLiP

PDB

BioLiP

PDB CCD ID:

YLX

Number of entries in BioLiP:

Chemical formula:

C21 H31 N5 O2

InChI:

InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2

InChIKey:

QWCRAEMEVRGPNT-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1ncccn1
OpenEye OEToolkits 2.0.7	c1cnc(nc1)N2CCN(CC2)CCCCN3C(=O)CC4(CCCC4)CC3=O
CACTVS 3.385	O=C1CC2(CCCC2)CC(=O)N1CCCCN3CCN(CC3)c4ncccn4

Name:

Buspirone;
Buspirone

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).