BioLiP

PDB

BioLiP

PDB CCD ID:

U1D

Number of entries in BioLiP:

Chemical formula:

C11 H14 N2 O2 S

InChI:

InChI=1S/C11H14N2O2S/c1-7(14)12-13-11(15)10-6-8-4-2-3-5-9(8)16-10/h6H,2-5H2,1H3,(H,12,14)(H,13,15)

InChIKey:

DNSKRZJUSJXMPF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)NNC(=O)c1cc2c(s1)CCCC2
CACTVS 3.385	CC(=O)NNC(=O)c1sc2CCCCc2c1
ACDLabs 12.01	N(NC(C)=O)C(c2cc1CCCCc1s2)=O

Name:

N'-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

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).