BioLiP

PDB

BioLiP

PDB CCD ID:

A1EBW

Number of entries in BioLiP:

Chemical formula:

C13 H22 N6

InChI:

InChI=1S/C13H22N6/c1-15-10-4-5-19(8-10)12-6-11(17-13(14)18-12)16-7-9-2-3-9/h6,9-10,15H,2-5,7-8H2,1H3,(H3,14,16,17,18)/t10-/m1/s1

InChIKey:

ISBHYKVAFKTATD-SNVBAGLBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNC1CCN(C1)c2cc(nc(n2)N)NCC3CC3
OpenEye OEToolkits 2.0.7	CN[C@@H]1CCN(C1)c2cc(nc(n2)N)NCC3CC3
CACTVS 3.385	CN[CH]1CCN(C1)c2cc(NCC3CC3)nc(N)n2
CACTVS 3.385	CN[C@@H]1CCN(C1)c2cc(NCC3CC3)nc(N)n2

Name:

Adriforant;
4-N-(cyclopropylmethyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-2,4-diamine

ChEMBL:

CHEMBL1915540

DrugBank:

DB15027

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).