BioLiP

PDB

BioLiP

PDB CCD ID:

WY6

Number of entries in BioLiP:

Chemical formula:

C18 H22 N6 O

InChI:

InChI=1S/C18H22N6O/c1-2-14(24-15(25)9-8-13-6-4-3-5-7-13)10-19-17-16-18(21-11-20-16)23-12-22-17/h3-7,11-12,14H,2,8-10H2,1H3,(H,24,25)(H2,19,20,21,22,23)/t14-/m0/s1

InChIKey:

CYMALXAWPAIOPB-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC[C@@H](CNc1c2c(nc[nH]2)ncn1)NC(=O)CCc3ccccc3
CACTVS 3.385	CC[C@@H](CNc1ncnc2nc[nH]c12)NC(=O)CCc3ccccc3
OpenEye OEToolkits 2.0.7	CCC(CNc1c2c(nc[nH]2)ncn1)NC(=O)CCc3ccccc3
ACDLabs 12.01	CCC(NC(=O)CCc1ccccc1)CNc1ncnc2nc[NH]c12
CACTVS 3.385	CC[CH](CNc1ncnc2nc[nH]c12)NC(=O)CCc3ccccc3

Name:

3-phenyl-N-{(2S)-1-[(7H-purin-6-yl)amino]butan-2-yl}propanamide

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).