BioLiP

PDB

BioLiP

PDB CCD ID:

ZDF

Number of entries in BioLiP:

Chemical formula:

C22 H29 N5 O

InChI:

InChI=1S/C22H29N5O/c1-3-26(15-16-27-14-6-13-23-27)17-20-24-21(25-28-20)22(11-4-5-12-22)19-9-7-18(2)8-10-19/h6-10,13-14H,3-5,11-12,15-17H2,1-2H3

InChIKey:

CIGIIVQVOWUOHH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN(CCn1cccn1)Cc2onc(n2)C3(CCCC3)c4ccc(C)cc4
ACDLabs 12.01	Cc1ccc(cc1)C1(CCCC1)c1nc(CN(CC)CCn2cccn2)on1
OpenEye OEToolkits 2.0.7	CCN(CCn1cccn1)Cc2nc(no2)C3(CCCC3)c4ccc(cc4)C

Name:

N-ethyl-N-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-2-(1H-pyrazol-1-yl)ethan-1-amine

ZINC:

ZINC000011817504

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).