BioLiP

PDB

BioLiP

PDB CCD ID:

4RW

Number of entries in BioLiP:

Chemical formula:

C8 H14 N2 S

InChI:

InChI=1S/C8H14N2S/c9-8-10-7-4-2-1-3-6(7)5-11-8/h6-7H,1-5H2,(H2,9,10)/t6-,7-/m1/s1

InChIKey:

SZAFVQHJBWFBIQ-RNFRBKRXSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C12CSC(N)=NC1CCCC2
CACTVS 3.385	NC1=N[CH]2CCCC[CH]2CS1
OpenEye OEToolkits 1.9.2	C1CC[C@@H]2[C@H](C1)CSC(=N2)N
OpenEye OEToolkits 1.9.2	C1CCC2C(C1)CSC(=N2)N
CACTVS 3.385	NC1=N[C@@H]2CCCC[C@@H]2CS1

Name:

(4aS,8aR)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine

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).