BioLiP

PDB

BioLiP

PDB CCD ID:

HNJ

Number of entries in BioLiP:

Chemical formula:

C17 H17 N3 O2 S

InChI:

InChI=1S/C17H17N3O2S/c21-23(22)16-10-4-1-7-13(16)17(19-23)18-14-8-2-3-9-15(14)20-11-5-6-12-20/h1-4,7-10H,5-6,11-12H2,(H,18,19)

InChIKey:

LONXCUOJVJLTIP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)C(=NS2(=O)=O)Nc3ccccc3N4CCCC4
ACDLabs 12.01	C1CN(CC1)c2c(cccc2)NC=4c3c(cccc3)S(=O)(=O)N=4
CACTVS 3.385	O=[S]1(=O)N=C(Nc2ccccc2N3CCCC3)c4ccccc14

Name:

3-{[2-(pyrrolidin-1-yl)phenyl]amino}-1H-1lambda~6~,2-benzothiazole-1,1-dione;
(3-Chloro-Phenyl)-acetic acid (S)-1-(2-tert-butoxycarbonylamino-acetyl)-pyrrolidin-2-ylmethyl ester

ZINC:

ZINC000005269294

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).