BioLiP

PDB

BioLiP

PDB CCD ID:

4T5

Number of entries in BioLiP:

Chemical formula:

C17 H25 N7

InChI:

InChI=1S/C17H25N7/c18-13-5-1-11(2-6-13)10-20-17-19-8-7-15(22-17)21-16-9-14(23-24-16)12-3-4-12/h7-9,11-13H,1-6,10,18H2,(H3,19,20,21,22,23,24)/t11-,13-

InChIKey:

TUBDCTXNBUJRCI-AULYBMBSSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[C@H]1CC[C@@H](CC1)CNc2nccc(Nc3[nH]nc(c3)C4CC4)n2
OpenEye OEToolkits 1.9.2	c1cnc(nc1Nc2cc(n[nH]2)C3CC3)NCC4CCC(CC4)N
CACTVS 3.385	N[CH]1CC[CH](CC1)CNc2nccc(Nc3[nH]nc(c3)C4CC4)n2
ACDLabs 12.01	n2c(NCC1CCC(N)CC1)nccc2Nc3cc(nn3)C4CC4

Name:

N~2~-[(trans-4-aminocyclohexyl)methyl]-N~4~-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine

ChEMBL:

CHEMBL3580962

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).