BioLiP

PDB

BioLiP

PDB CCD ID:

BQT

Number of entries in BioLiP:

Chemical formula:

C10 H13 N3 O2 S

InChI:

InChI=1S/C10H13N3O2S/c1-5(11)9(15)13-10-12-8-6(14)3-2-4-7(8)16-10/h5H,2-4,11H2,1H3,(H,12,13,15)/t5-/m1/s1

InChIKey:

IOUBCOWUBQDGKF-RXMQYKEDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](N)C(=O)Nc1sc2CCCC(=O)c2n1
CACTVS 3.385	C[C@@H](N)C(=O)Nc1sc2CCCC(=O)c2n1
OpenEye OEToolkits 2.0.6	CC(C(=O)Nc1nc2c(s1)CCCC2=O)N
OpenEye OEToolkits 2.0.6	C[C@H](C(=O)Nc1nc2c(s1)CCCC2=O)N

Name:

(2~{R})-2-azanyl-~{N}-(4-oxidanylidene-6,7-dihydro-5~{H}-1,3-benzothiazol-2-yl)propanamide

ChEMBL:

CHEMBL4636323

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).