BioLiP

PDB

BioLiP

PDB CCD ID:

JN1

Number of entries in BioLiP:

Chemical formula:

C10 H10 N2 O3 S

InChI:

InChI=1S/C10H10N2O3S/c13-10-6-12-5-8(11-10)7-3-1-2-4-9(7)16(12,14)15/h1-4,8H,5-6H2,(H,11,13)/t8-/m0/s1

InChIKey:

OILUHIZMKUPPSN-QMMMGPOBSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c3ccc2c(C1CN(CC(=O)N1)S2(=O)=O)c3
CACTVS 3.385	O=C1C[N]2C[CH](N1)c3ccccc3[S]2(=O)=O
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)[C@@H]3C[N@](S2(=O)=O)CC(=O)N3
CACTVS 3.385	O=C1C[N@@]2C[C@H](N1)c3ccccc3[S]2(=O)=O
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)C3CN(S2(=O)=O)CC(=O)N3

Name:

(6R)-5,6-dihydro-1H-2,6-methano-1lambda~6~-1lambda~6~,2,5-benzothiadiazocine-1,1,4(3H)-trione

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).