BioLiP

PDB

BioLiP

PDB CCD ID:

QX7

Number of entries in BioLiP:

Chemical formula:

C13 H15 F N2 O6 S

InChI:

InChI=1S/C13H15FN2O6S/c1-7-3-4-9(23(14,21)22)5-10(7)12(18)15-6-11(13(19)20)16-8(2)17/h3-5,11H,6H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t11-/m0/s1

InChIKey:

IIRSGDNKTQCYKZ-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)N[C@@H](CNC(=O)c1cc(ccc1C)[S](F)(=O)=O)C(O)=O
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1C(=O)NC[C@@H](C(=O)O)NC(=O)C)S(=O)(=O)F
CACTVS 3.385	CC(=O)N[CH](CNC(=O)c1cc(ccc1C)[S](F)(=O)=O)C(O)=O
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1C(=O)NCC(C(=O)O)NC(=O)C)S(=O)(=O)F
ACDLabs 12.01	c1c(c(ccc1S(=O)(=O)F)C)C(NCC(C(=O)O)NC(=O)C)=O

Name:

N-acetyl-3-{[5-(fluorosulfonyl)-2-methylbenzene-1-carbonyl]amino}-L-alanine

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).