BioLiP

PDB

BioLiP

PDB CCD ID:

WWN

Number of entries in BioLiP:

Chemical formula:

C17 H26 N6 O

InChI:

InChI=1S/C17H26N6O/c1-2-13(23-14(24)8-12-6-4-3-5-7-12)9-18-16-15-17(20-10-19-15)22-11-21-16/h10-13H,2-9H2,1H3,(H,23,24)(H2,18,19,20,21,22)/t13-/m0/s1

InChIKey:

DESZZRQUGKNYDX-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[CH](CNc1ncnc2nc[nH]c12)NC(=O)CC3CCCCC3
CACTVS 3.385	CC[C@@H](CNc1ncnc2nc[nH]c12)NC(=O)CC3CCCCC3
ACDLabs 12.01	CCC(NC(=O)CC1CCCCC1)CNc1ncnc2nc[NH]c12
OpenEye OEToolkits 2.0.7	CCC(CNc1c2c(nc[nH]2)ncn1)NC(=O)CC3CCCCC3
OpenEye OEToolkits 2.0.7	CC[C@@H](CNc1c2c(nc[nH]2)ncn1)NC(=O)CC3CCCCC3

Name:

2-cyclohexyl-N-{(2S)-1-[(7H-purin-6-yl)amino]butan-2-yl}acetamide

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).