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BioLiP

PDB CCD ID: 4RW
Number of entries in BioLiP: 2
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:
SoftwareSMILES
ACDLabs 12.01C12CSC(N)=NC1CCCC2
CACTVS 3.385NC1=N[CH]2CCCC[CH]2CS1
OpenEye OEToolkits 1.9.2C1CC[C@@H]2[C@H](C1)CSC(=N2)N
OpenEye OEToolkits 1.9.2C1CCC2C(C1)CSC(=N2)N
CACTVS 3.385NC1=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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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