BioLiP

PDB

BioLiP

PDB CCD ID:

A1JGI

Number of entries in BioLiP:

Chemical formula:

C17 H16 F N5 O2

InChI:

InChI=1S/C17H16FN5O2/c1-22(16(17(19)25)11-5-4-6-12(18)9-11)15(24)10-23-14-8-3-2-7-13(14)20-21-23/h2-9,16H,10H2,1H3,(H2,19,25)/t16-/m1/s1

InChIKey:

ULGRLEZJIFPGJR-MRXNPFEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(C(c1cccc(c1)F)C(=O)N)C(=O)Cn2c3ccccc3nn2
OpenEye OEToolkits 2.0.7	CN([C@H](c1cccc(c1)F)C(=O)N)C(=O)Cn2c3ccccc3nn2
CACTVS 3.385	CN([C@@H](C(N)=O)c1cccc(F)c1)C(=O)Cn2nnc3ccccc23
CACTVS 3.385	CN([CH](C(N)=O)c1cccc(F)c1)C(=O)Cn2nnc3ccccc23

Name:

(2~{R})-2-[2-(benzotriazol-1-yl)ethanoyl-methyl-amino]-2-(3-fluorophenyl)ethanamide

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).