BioLiP

PDB

BioLiP

PDB CCD ID:

1YM

Number of entries in BioLiP:

Chemical formula:

C18 H14 F3 N5 O3 S

InChI:

InChI=1S/C18H14F3N5O3S/c1-2-23-17(29)26-14-4-11(15-25-13(8-30-15)18(19,20)21)12(7-24-14)9-3-10(16(27)28)6-22-5-9/h3-8H,2H2,1H3,(H,27,28)(H2,23,24,26,29)

InChIKey:

GLNFAHNABSNEAM-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)c3cc(c1cnc(NC(=O)NCC)cc1c2nc(cs2)C(F)(F)F)cnc3
CACTVS 3.385	CCNC(=O)Nc1cc(c2scc(n2)C(F)(F)F)c(cn1)c3cncc(c3)C(O)=O
OpenEye OEToolkits 1.7.6	CCNC(=O)Nc1cc(c(cn1)c2cc(cnc2)C(=O)O)c3nc(cs3)C(F)(F)F

Name:

6'-[(ethylcarbamoyl)amino]-4'-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,3'-bipyridine-5-carboxylic acid

ChEMBL:

CHEMBL3235085

ZINC:

ZINC000095921248

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).