BioLiP

PDB

BioLiP

PDB CCD ID:

WXX

Number of entries in BioLiP:

Chemical formula:

C18 H28 N6 O

InChI:

InChI=1S/C18H28N6O/c1-2-14(23-17-15-11-22-24-18(15)21-12-20-17)10-19-16(25)9-8-13-6-4-3-5-7-13/h11-14H,2-10H2,1H3,(H,19,25)(H2,20,21,22,23,24)/t14-/m1/s1

InChIKey:

HCXYCGJASBHJRP-CQSZACIVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(CNC(=O)CCC1CCCCC1)Nc2c3cn[nH]c3ncn2
OpenEye OEToolkits 2.0.7	CC[C@H](CNC(=O)CCC1CCCCC1)Nc2c3cn[nH]c3ncn2
CACTVS 3.385	CC[C@H](CNC(=O)CCC1CCCCC1)Nc2ncnc3[nH]ncc23
CACTVS 3.385	CC[CH](CNC(=O)CCC1CCCCC1)Nc2ncnc3[nH]ncc23
ACDLabs 12.01	CCC(CNC(=O)CCC1CCCCC1)Nc1ncnc2[NH]ncc12

Name:

3-cyclohexyl-N-{(2R)-2-[(1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]butyl}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).