BioLiP

PDB

BioLiP

PDB CCD ID:

ZM4

Number of entries in BioLiP:

Chemical formula:

C24 H25 N5 O

InChI:

InChI=1S/C24H25N5O/c1-4-21-19(22(25)29-24(27)28-21)12-6-15(3)20-13-18(7-5-14(20)2)16-8-10-17(11-9-16)23(26)30/h5,7-11,13,15H,4H2,1-3H3,(H2,26,30)(H4,25,27,28,29)/t15-/m0/s1

InChIKey:

YJUMTSDIAPDMCM-HNNXBMFYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(ccc2C)c3ccc(cc3)C(N)=O
OpenEye OEToolkits 2.0.7	CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(ccc2C)c3ccc(cc3)C(=O)N
CACTVS 3.385	CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(ccc2C)c3ccc(cc3)C(N)=O
ACDLabs 12.01	CCc1nc(N)nc(N)c1C#CC(C)c1cc(ccc1C)c1ccc(cc1)C(N)=O
OpenEye OEToolkits 2.0.7	CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(ccc2C)c3ccc(cc3)C(=O)N

Name:

3'-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-4'-methyl[1,1'-biphenyl]-4-carboxamide

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).