BioLiP

PDB

BioLiP

PDB CCD ID:

A1AJK

Number of entries in BioLiP:

Chemical formula:

C16 H18 N6

InChI:

InChI=1S/C16H18N6/c1-11-2-6-17-14(21-11)12-4-8-22(9-5-12)16-13-3-7-18-15(13)19-10-20-16/h2-3,6-7,10,12H,4-5,8-9H2,1H3,(H,18,19,20)

InChIKey:

VTUREHAHVQEMJU-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Cc1nc(ncc1)C1CCN(CC1)c1ncnc2[NH]ccc12
OpenEye OEToolkits 2.0.7	Cc1ccnc(n1)C2CCN(CC2)c3c4cc[nH]c4ncn3
CACTVS 3.385	Cc1ccnc(n1)C2CCN(CC2)c3ncnc4[nH]ccc34

Name:

4-[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

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).