BioLiP

PDB

BioLiP

PDB CCD ID:

QLR

Number of entries in BioLiP:

Chemical formula:

C19 H24 N4 O3

InChI:

InChI=1S/C19H24N4O3/c1-6-12(7-8-14-11(2)22-19(21)23-18(14)20)13-9-15(24-3)17(26-5)16(10-13)25-4/h9-10,12H,6H2,1-5H3,(H4,20,21,22,23)/t12-/m0/s1

InChIKey:

LMNOGGWYIMBHHK-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CC[C@@H](C#Cc1c(nc(nc1N)N)C)c2cc(c(c(c2)OC)OC)OC
CACTVS 3.370	CC[CH](C#Cc1c(C)nc(N)nc1N)c2cc(OC)c(OC)c(OC)c2
CACTVS 3.370	CC[C@@H](C#Cc1c(C)nc(N)nc1N)c2cc(OC)c(OC)c(OC)c2
ACDLabs 12.01	C(#CC(c1cc(OC)c(OC)c(OC)c1)CC)c2c(nc(nc2C)N)N
OpenEye OEToolkits 1.7.0	CCC(C#Cc1c(nc(nc1N)N)C)c2cc(c(c(c2)OC)OC)OC

Name:

6-methyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)pent-1-yn-1-yl]pyrimidine-2,4-diamine

ChEMBL:

CHEMBL574741

ZINC:

ZINC000045285645

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).