BioLiP

PDB

BioLiP

PDB CCD ID:

X37

Number of entries in BioLiP:

Chemical formula:

C22 H30 N5

InChI:

InChI=1S/C22H29N5/c1-21(2,3)17-6-4-16(5-7-17)14-22(23)9-12-27(13-10-22)20-18-8-11-24-19(18)25-15-26-20/h4-8,11,15H,9-10,12-14,23H2,1-3H3,(H,24,25,26)/p+1

InChIKey:

SNNUMARRAFQOGY-UHFFFAOYSA-O

SMILES:

Software	SMILES
CACTVS 3.352	CC(C)(C)c1ccc(CC2([NH3+])CCN(CC2)c3ncnc4[nH]ccc34)cc1
OpenEye OEToolkits 1.7.0	CC(C)(C)c1ccc(cc1)CC2(CCN(CC2)c3c4cc[nH]c4ncn3)[NH3+]

Name:

4-(4-tert-butylbenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium

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).