BioLiP

PDB

BioLiP

PDB CCD ID:

JWV

Number of entries in BioLiP:

Chemical formula:

C19 H20 N2 O7 S

InChI:

InChI=1S/C19H20N2O7S/c1-28-19(12-29(26,27)13-19)16(18(24)21-25)20-17(23)15-9-7-14(8-10-15)6-4-2-3-5-11-22/h7-10,16,22,25H,5,11-13H2,1H3,(H,20,23)(H,21,24)/t16-/m1/s1

InChIKey:

QVQHZORAUGAARX-MRXNPFEDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC1(C[S](=O)(=O)C1)[CH](NC(=O)c2ccc(cc2)C#CC#CCCO)C(=O)NO
OpenEye OEToolkits 2.0.6	COC1(CS(=O)(=O)C1)[C@@H](C(=O)NO)NC(=O)c2ccc(cc2)C#CC#CCCO
OpenEye OEToolkits 2.0.6	COC1(CS(=O)(=O)C1)C(C(=O)NO)NC(=O)c2ccc(cc2)C#CC#CCCO
ACDLabs 12.01	C(CO)C#CC#Cc1ccc(cc1)C(=O)NC(C2(CS(C2)(=O)=O)OC)C(=O)NO
CACTVS 3.385	COC1(C[S](=O)(=O)C1)[C@H](NC(=O)c2ccc(cc2)C#CC#CCCO)C(=O)NO

Name:

N-[(1S)-2-(hydroxyamino)-1-(3-methoxy-1,1-dioxo-1lambda~6~-thietan-3-yl)-2-oxoethyl]-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).