BioLiP

PDB

BioLiP

PDB CCD ID:

JWM

Number of entries in BioLiP:

Chemical formula:

C19 H22 N2 O6 S

InChI:

InChI=1S/C19H22N2O6S/c1-19(2,28(3,26)27)16(18(24)21-25)20-17(23)15-11-9-14(10-12-15)8-6-4-5-7-13-22/h9-12,16,22,25H,7,13H2,1-3H3,(H,20,23)(H,21,24)/t16-/m1/s1

InChIKey:

RFKFCSZMHYSIDP-MRXNPFEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CCCO)S(=O)(=O)C
CACTVS 3.385	CC(C)([CH](NC(=O)c1ccc(cc1)C#CC#CCCO)C(=O)NO)[S](C)(=O)=O
CACTVS 3.385	CC(C)([C@H](NC(=O)c1ccc(cc1)C#CC#CCCO)C(=O)NO)[S](C)(=O)=O
OpenEye OEToolkits 2.0.6	CC(C)(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CCCO)S(=O)(=O)C
ACDLabs 12.01	N(C(C(=O)NO)C(C)(C)S(C)(=O)=O)C(c1ccc(C#CC#CCCO)cc1)=O

Name:

N-[(2R)-1-(hydroxyamino)-3-methyl-3-(methylsulfonyl)-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide

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).