BioLiP

PDB

BioLiP

PDB CCD ID:

A1IMM

Number of entries in BioLiP:

Chemical formula:

C17 H19 Cl N2 O4 S

InChI:

InChI=1S/C17H19ClN2O4S/c18-11-4-5-13-12(8-11)20(15(22)10-25-13)9-14(21)19-17(16(23)24)6-2-1-3-7-17/h4-5,8H,1-3,6-7,9-10H2,(H,19,21)(H,23,24)

InChIKey:

FFGKCXHDBIGKHA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc1Cl)N(C(=O)CS2)CC(=O)NC3(CCCCC3)C(=O)O
CACTVS 3.385	OC(=O)C1(CCCCC1)NC(=O)CN2C(=O)CSc3ccc(Cl)cc23

Name:

1-[2-(6-chloranyl-3-oxidanylidene-1,4-benzothiazin-4-yl)ethanoylamino]cyclohexane-1-carboxylic acid;
1-[2-(6-chloro-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).