BioLiP

PDB

BioLiP

PDB CCD ID:

HS1

Number of entries in BioLiP:

Chemical formula:

C12 H16 N2 O7 S

InChI:

InChI=1S/C12H16N2O7S/c1-21-10-2-4-11(5-3-10)22(19,20)14(6-9(16)8-15)7-12(17)13-18/h2-5,9,15-16H,6-8H2,1H3/t9-/m0/s1

InChIKey:

VGUSUBJRLNGCHT-VIFPVBQESA-N

SMILES:

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

Name:

2-[[(2S)-2,3-dihydroxypropyl]-(4-methoxyphenyl)sulfonyl-amino]-N-oxo-ethanamide;
(S)-N-(2,3-dihydroxypropyl)-4-methoxy-N-(2-nitroso-2-oxoethyl)benzenesulfonamide

ZINC:

ZINC000039715704

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).