BioLiP

PDB

BioLiP

PDB CCD ID:

HS3

Number of entries in BioLiP:

Chemical formula:

C10 H12 N2 O6 S

InChI:

InChI=1S/C10H12N2O6S/c1-18-7-2-4-8(5-3-7)19(16,17)12-9(6-13)10(14)11-15/h2-5,9,12-13H,6H2,1H3/t9-/m1/s1

InChIKey:

LPGVJAGNVVNWCU-SECBINFHSA-N

SMILES:

Software	SMILES
CACTVS 3.341	COc1ccc(cc1)[S](=O)(=O)N[C@H](CO)C(=O)N=O
OpenEye OEToolkits 1.5.0	COc1ccc(cc1)S(=O)(=O)NC(CO)C(=O)N=O
ACDLabs 10.04	O=NC(=O)C(NS(=O)(=O)c1ccc(OC)cc1)CO
OpenEye OEToolkits 1.5.0	COc1ccc(cc1)S(=O)(=O)N[C@H](CO)C(=O)N=O
CACTVS 3.341	COc1ccc(cc1)[S](=O)(=O)N[CH](CO)C(=O)N=O

Name:

(2R)-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-N-oxo-propanamide;
(R)-N-(3-hydroxy-1-nitroso-1-oxopropan-2-yl)-4-methoxybenzenesulfonamide

ZINC:

ZINC000039715705

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).