BioLiP

PDB

BioLiP

PDB CCD ID:

A1IMK

Number of entries in BioLiP:

Chemical formula:

C17 H20 N2 O4 S

InChI:

InChI=1S/C17H20N2O4S/c20-14(18-17(16(22)23)8-4-1-5-9-17)10-19-12-6-2-3-7-13(12)24-11-15(19)21/h2-3,6-7H,1,4-5,8-11H2,(H,18,20)(H,22,23)

InChIKey:

FCKIUCLVCBWWRY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)N(C(=O)CS2)CC(=O)NC3(CCCCC3)C(=O)O
CACTVS 3.385	OC(=O)C1(CCCCC1)NC(=O)CN2C(=O)CSc3ccccc23

Name:

1-[2-(3-oxidanylidene-1,4-benzothiazin-4-yl)ethanoylamino]cyclohexane-1-carboxylic acid;
1-[2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)acetamido]cyclohexane-1-carboxylic acid

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).