BioLiP

PDB

BioLiP

PDB CCD ID:

RFN

Number of entries in BioLiP:

Chemical formula:

C17 H20 N2 O5 S

InChI:

InChI=1S/C17H20N2O5S/c1-17(16(21)18-22,25(2,23)24)9-11-19-10-8-14(12-15(19)20)13-6-4-3-5-7-13/h3-8,10,12,22H,9,11H2,1-2H3,(H,18,21)/t17-/m1/s1

InChIKey:

NFQOWMXNJNMRTA-QGZVFWFLSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=S(=O)(C(C(=O)NO)(CCN1C=CC(=CC1=O)c2ccccc2)C)C
OpenEye OEToolkits 1.7.2	C[C@@](CCN1C=CC(=CC1=O)c2ccccc2)(C(=O)NO)S(=O)(=O)C
CACTVS 3.370	C[C](CCN1C=CC(=CC1=O)c2ccccc2)(C(=O)NO)[S](C)(=O)=O
OpenEye OEToolkits 1.7.2	CC(CCN1C=CC(=CC1=O)c2ccccc2)(C(=O)NO)S(=O)(=O)C
CACTVS 3.370	C[C@@](CCN1C=CC(=CC1=O)c2ccccc2)(C(=O)NO)[S](C)(=O)=O

Name:

(2R)-N-hydroxy-2-methyl-2-(methylsulfonyl)-4-(2-oxo-4-phenylpyridin-1(2H)-yl)butanamide

ChEMBL:

CHEMBL2023131

ZINC:

ZINC000084618991

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).