BioLiP

PDB

BioLiP

PDB CCD ID:

G8J

Number of entries in BioLiP:

Chemical formula:

C22 H23 N5 O

InChI:

InChI=1S/C22H23N5O/c1-4-19-17(21(23)27-22(24)26-19)7-5-14(2)18-13-16(6-8-20(18)28-3)15-9-11-25-12-10-15/h6,8-14H,4H2,1-3H3,(H4,23,24,26,27)/t14-/m0/s1

InChIKey:

PPKWGSTVAQFAGZ-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(ccc2OC)c3ccncc3
CACTVS 3.385	CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(ccc2OC)c3ccncc3
CACTVS 3.385	CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(ccc2OC)c3ccncc3
ACDLabs 12.01	c3(CC)c(C#CC(c1c(ccc(c1)c2ccncc2)OC)C)c(nc(n3)N)N
OpenEye OEToolkits 2.0.6	CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(ccc2OC)c3ccncc3

Name:

6-ethyl-5-{(3S)-3-[2-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine

ZINC:

ZINC000299853766

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).