BioLiP

PDB

BioLiP

PDB CCD ID:

3OS

Number of entries in BioLiP:

Chemical formula:

C20 H18 F3 N3 O5

InChI:

InChI=1S/C20H18F3N3O5/c1-2-12-3-4-16(15(21)9-12)25-19-14(20(29)26-31-8-6-28)10-13(17(22)18(19)23)11-24-30-7-5-27/h1,3-4,9-11,25,27-28H,5-8H2,(H,26,29)/b24-11+

InChIKey:

NLXYHBBGDADWQY-BHGWPJFGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	C#Cc1ccc(c(c1)F)Nc2c(cc(c(c2F)F)C=NOCCO)C(=O)NOCCO
CACTVS 3.370	OCCONC(=O)c1cc(\C=N\OCCO)c(F)c(F)c1Nc2ccc(cc2F)C#C
ACDLabs 12.01	O=C(NOCCO)c1c(c(F)c(F)c(\C=N\OCCO)c1)Nc2ccc(C#C)cc2F
CACTVS 3.370	OCCONC(=O)c1cc(C=NOCCO)c(F)c(F)c1Nc2ccc(cc2F)C#C

Name:

2-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-N-(2-hydroxyethoxy)-5-{[(2-hydroxyethoxy)imino]methyl}benzamide

ChEMBL:

CHEMBL1684486

ZINC:

ZINC000066073625

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).