BioLiP

PDB

BioLiP

PDB CCD ID:

E8S

Number of entries in BioLiP:

Chemical formula:

C22 H22 N2 O7 S2

InChI:

InChI=1S/C22H22N2O7S2/c1-29-16-5-7-18(8-6-16)33(27,28)24(13-15-4-9-20-21(11-15)31-14-30-20)19(22(25)23-26)12-17-3-2-10-32-17/h2-11,19,26H,12-14H2,1H3,(H,23,25)/t19-/m1/s1

InChIKey:

PGEHBYYTLWHQOM-LJQANCHMSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1cc(ccc1OC)S(=O)(N(C(Cc2cccs2)C(NO)=O)Cc4ccc3OCOc3c4)=O
CACTVS 3.385	COc1ccc(cc1)[S](=O)(=O)N(Cc2ccc3OCOc3c2)[CH](Cc4sccc4)C(=O)NO
OpenEye OEToolkits 2.0.6	COc1ccc(cc1)S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](Cc4cccs4)C(=O)NO
CACTVS 3.385	COc1ccc(cc1)[S](=O)(=O)N(Cc2ccc3OCOc3c2)[C@H](Cc4sccc4)C(=O)NO
OpenEye OEToolkits 2.0.6	COc1ccc(cc1)S(=O)(=O)N(Cc2ccc3c(c2)OCO3)C(Cc4cccs4)C(=O)NO

Name:

N~2~-[(2H-1,3-benzodioxol-5-yl)methyl]-N-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]-3-thiophen-2-yl-D-alaninamide

ChEMBL:

CHEMBL282896

ZINC:

ZINC000013440789

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).