BioLiP

PDB

BioLiP

PDB CCD ID:

HVE

Number of entries in BioLiP:

Chemical formula:

C12 H18 N5

InChI:

InChI=1S/C12H17N5/c13-7-9-2-5-17(6-3-9)12-10-1-4-14-11(10)15-8-16-12/h1,4,8-9H,2-3,5-7,13H2,(H,14,15,16)/p+1

InChIKey:

QCXQFRHFMCBJBN-UHFFFAOYSA-O

SMILES:

Software	SMILES
CACTVS 3.385	[NH3+]CC1CCN(CC1)c2ncnc3[nH]ccc23
OpenEye OEToolkits 2.0.6	c1c[nH]c2c1c(ncn2)N3CCC(CC3)C[NH3+]

Name:

[1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylazanium

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).