BioLiP

PDB

BioLiP

PDB CCD ID:

A1AAB

Number of entries in BioLiP:

Chemical formula:

C19 H17 F3 N8 O2 S

InChI:

InChI=1S/C19H17F3N8O2S/c1-9(32-3)14-13(8-24-17-15(14)27-10(2)33-17)29-18(31)28-11-6-12(19(20,21)22)16(23-7-11)30-25-4-5-26-30/h4-9H,1-3H3,(H2,28,29,31)

InChIKey:

UVUPDKHEDALPJC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1nc2c(c(cnc2s1)NC(=O)Nc3cc(c(nc3)n4nccn4)C(F)(F)F)C(C)OC
CACTVS 3.385	CO[CH](C)c1c(NC(=O)Nc2cnc(n3nccn3)c(c2)C(F)(F)F)cnc4sc(C)nc14
OpenEye OEToolkits 2.0.7	Cc1nc2c(c(cnc2s1)NC(=O)Nc3cc(c(nc3)n4nccn4)C(F)(F)F)[C@H](C)OC
ACDLabs 12.01	FC(F)(F)c1cc(cnc1n1nccn1)NC(=O)Nc1cnc2sc(C)nc2c1C(C)OC
CACTVS 3.385	CO[C@@H](C)c1c(NC(=O)Nc2cnc(n3nccn3)c(c2)C(F)(F)F)cnc4sc(C)nc14

Name:

N-{7-[(1S)-1-methoxyethyl]-2-methyl[1,3]thiazolo[5,4-b]pyridin-6-yl}-N'-[6-(2H-1,2,3-triazol-2-yl)-5-(trifluoromethyl)pyridin-3-yl]urea

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).