BioLiP

PDB

BioLiP

PDB CCD ID:

P7D

Number of entries in BioLiP:

Chemical formula:

C16 H19 N3 O4 S

InChI:

InChI=1S/C16H19N3O4S/c1-18(2)11-13-3-6-15(7-4-13)24(22,23)19-10-9-14(12-19)5-8-16(20)17-21/h3-10,12,21H,11H2,1-2H3,(H,17,20)/b8-5+

InChIKey:

FECGNJPYVFEKOD-VMPITWQZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(C)Cc1ccc(cc1)S(=O)(=O)n2ccc(c2)/C=C/C(=O)NO
OpenEye OEToolkits 2.0.7	CN(C)Cc1ccc(cc1)S(=O)(=O)n2ccc(c2)C=CC(=O)NO
CACTVS 3.385	CN(C)Cc1ccc(cc1)[S](=O)(=O)n2ccc(C=CC(=O)NO)c2
CACTVS 3.385	CN(C)Cc1ccc(cc1)[S](=O)(=O)n2ccc(\C=C\C(=O)NO)c2
ACDLabs 12.01	c1cc(ccc1CN(C)C)S(n2ccc(\C=C\C(=O)NO)c2)(=O)=O

Name:

Resminostat;
(2E)-3-[1-({4-[(dimethylamino)methyl]phenyl}sulfonyl)-1H-pyrrol-3-yl]-N-hydroxyprop-2-enamide

ChEMBL:

CHEMBL4296717

DrugBank:

DB12392

ZINC:

ZINC000013983495

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).