BioLiP

PDB

BioLiP

PDB CCD ID:

A1IML

Number of entries in BioLiP:

Chemical formula:

C22 H22 N2 O4 S

InChI:

InChI=1S/C22H22N2O4S/c25-19(23-22(20(26)27)11-5-2-6-12-22)14-24-17-13-16(15-7-3-1-4-8-15)9-10-18(17)29-21(24)28/h1,3-4,7-10,13H,2,5-6,11-12,14H2,(H,23,25)(H,26,27)

InChIKey:

KERHWCOXYCPJNO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)C1(CCCCC1)NC(=O)CN2C(=O)Sc3ccc(cc23)c4ccccc4
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2ccc3c(c2)N(C(=O)S3)CC(=O)NC4(CCCCC4)C(=O)O

Name:

1-[2-(2-oxidanylidene-5-phenyl-1,3-benzothiazol-3-yl)ethanoylamino]cyclohexane-1-carboxylic acid;
1-[2-(2-oxo-5-phenyl-2,3-dihydro-1,3-benzothiazol-3-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).