BioLiP

PDB

BioLiP

PDB CCD ID:

WXT

Number of entries in BioLiP:

Chemical formula:

C16 H24 N6 O

InChI:

InChI=1S/C16H24N6O/c1-10(2)11(7-17-15(23)16(3)5-4-6-16)22-14-12-13(19-8-18-12)20-9-21-14/h8-11H,4-7H2,1-3H3,(H,17,23)(H2,18,19,20,21,22)/t11-/m1/s1

InChIKey:

RZITUVZKCFWKQP-LLVKDONJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)C(CNC(=O)C1(CCC1)C)Nc2c3c([nH]cn3)ncn2
OpenEye OEToolkits 2.0.7	CC(C)[C@@H](CNC(=O)C1(CCC1)C)Nc2c3c([nH]cn3)ncn2
CACTVS 3.385	CC(C)[C@@H](CNC(=O)C1(C)CCC1)Nc2ncnc3[nH]cnc23
ACDLabs 12.01	CC1(CCC1)C(=O)NCC(Nc1ncnc2[NH]cnc21)C(C)C
CACTVS 3.385	CC(C)[CH](CNC(=O)C1(C)CCC1)Nc2ncnc3[nH]cnc23

Name:

1-methyl-N-{(2S)-3-methyl-2-[(9H-purin-6-yl)amino]butyl}cyclobutane-1-carboxamide

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).