BioLiP

PDB

BioLiP

PDB CCD ID:

407

Number of entries in BioLiP:

Chemical formula:

C10 H13 F N2 O4 S

InChI:

InChI=1S/C10H13FN2O4S/c1-6-5-8(3-4-9(6)11)18(16,17)13-7(2)10(14)12-15/h3-5,7,13,15H,1-2H3,(H,12,14)/t7-/m1/s1

InChIKey:

PGNDHTMCXOFNMS-SSDOTTSWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	Cc1cc(ccc1F)S(=O)(=O)N[C@H](C)C(=O)NO
CACTVS 3.385	C[CH](N[S](=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
ACDLabs 12.01	Fc1c(cc(cc1)S(=O)(=O)NC(C(=O)NO)C)C
OpenEye OEToolkits 1.9.2	Cc1cc(ccc1F)S(=O)(=O)NC(C)C(=O)NO
CACTVS 3.385	C[C@@H](N[S](=O)(=O)c1ccc(F)c(C)c1)C(=O)NO

Name:

N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide

ChEMBL:

CHEMBL201868

ZINC:

ZINC000014946078

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).