BioLiP

PDB

BioLiP

PDB CCD ID:

WD0

Number of entries in BioLiP:

Chemical formula:

C11 H16 N2 O2 S

InChI:

InChI=1S/C11H16N2O2S/c1-15-5-4-12-11(14)8-2-3-9-10(6-8)16-7-13-9/h2-3,6,8-9,13H,4-5,7H2,1H3,(H,12,14)/t8-,9+/m1/s1

InChIKey:

BQJVJHSWHVKPQG-BDAKNGLRSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	COCCNC(=O)C1C=CC2NCSC2=C1
OpenEye OEToolkits 2.0.7	COCCNC(=O)C1C=CC2C(=C1)SCN2
CACTVS 3.385	COCCNC(=O)[CH]1C=C[CH]2NCSC2=C1
CACTVS 3.385	COCCNC(=O)[C@@H]1C=C[C@@H]2NCSC2=C1

Name:

(3aS,6R)-N-(2-methoxyethyl)-2,3,3a,6-tetrahydro-1,3-benzothiazole-6-carboxamide

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).