BioLiP

PDB

BioLiP

PDB CCD ID:

YT8

Number of entries in BioLiP:

Chemical formula:

C15 H19 N5 O S

InChI:

InChI=1S/C15H19N5OS/c1-9-6-16-14(17-12-5-10(2)19-22-12)18-13(9)20-7-15(21,8-20)11-3-4-11/h5-6,11,21H,3-4,7-8H2,1-2H3,(H,16,17,18)

InChIKey:

AYYRUOOCJNTWHJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Cc1cc(Nc2ncc(C)c(n2)N2CC(O)(C2)C2CC2)sn1
OpenEye OEToolkits 2.0.7	Cc1cc(sn1)Nc2ncc(c(n2)N3CC(C3)(C4CC4)O)C
CACTVS 3.385	Cc1cc(Nc2ncc(C)c(n2)N3CC(O)(C3)C4CC4)sn1

Name:

3-cyclopropyl-1-{5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl}azetidin-3-ol

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).