BioLiP

PDB

BioLiP

PDB CCD ID:

28F

Number of entries in BioLiP:

Chemical formula:

C18 H20 N6 O3 S

InChI:

InChI=1S/C18H20N6O3S/c1-2-21-17(25)24-18-22-14-5-13(12-6-19-10-20-7-12)15(23-16(14)28-18)27-9-11-3-4-26-8-11/h5-7,10-11H,2-4,8-9H2,1H3,(H2,21,22,24,25)/t11-/m1/s1

InChIKey:

GVEJQEIIQCQRCC-LLVKDONJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CCNC(=O)Nc1nc2cc(c(nc2s1)OC[C@@H]3CCOC3)c4cncnc4
CACTVS 3.385	CCNC(=O)Nc1sc2nc(OC[CH]3CCOC3)c(cc2n1)c4cncnc4
CACTVS 3.385	CCNC(=O)Nc1sc2nc(OC[C@@H]3CCOC3)c(cc2n1)c4cncnc4
ACDLabs 12.01	O=C(NCC)Nc1nc2cc(c(nc2s1)OCC3CCOC3)c4cncnc4
OpenEye OEToolkits 1.7.6	CCNC(=O)Nc1nc2cc(c(nc2s1)OCC3CCOC3)c4cncnc4

Name:

1-ethyl-3-{6-(pyrimidin-5-yl)-5-[(3R)-tetrahydrofuran-3-ylmethoxy][1,3]thiazolo[5,4-b]pyridin-2-yl}urea

ZINC:

ZINC000069063309

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).