BioLiP

PDB

BioLiP

PDB CCD ID:

WWH

Number of entries in BioLiP:

Chemical formula:

C18 H28 N6 O

InChI:

InChI=1S/C18H28N6O/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/h11-14H,2-10H2,1H3,(H,24,25)(H2,19,20,21,22,23)/t14-/m0/s1

InChIKey:

YUSKQHZYIKIRME-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC[C@@H](CNc1c2c([nH]cn2)ncn1)NC(=O)CCC3CCCCC3
ACDLabs 12.01	CCC(NC(=O)CCC1CCCCC1)CNc1ncnc2[NH]cnc21
CACTVS 3.385	CC[CH](CNc1ncnc2[nH]cnc12)NC(=O)CCC3CCCCC3
CACTVS 3.385	CC[C@@H](CNc1ncnc2[nH]cnc12)NC(=O)CCC3CCCCC3
OpenEye OEToolkits 2.0.7	CCC(CNc1c2c([nH]cn2)ncn1)NC(=O)CCC3CCCCC3

Name:

3-cyclohexyl-N-{(2S)-1-[(9H-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).