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BioLiP

PDB CCD ID: K1P
Number of entries in BioLiP: 5
Chemical formula: C8 H14 N4 S
InChI: InChI=1S/C8H14N4S/c1-7-10-8(13-11-7)12-5-2-3-9-4-6-12/h9H,2-6H2,1H3
InChIKey: MZKLTZIEMSVRMI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1nc(sn1)N2CCCNCC2
CACTVS 3.385Cc1nsc(n1)N2CCCNCC2
ACDLabs 12.01n1c(snc1C)N2CCNCCC2
Name:1-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane
ZINC: ZINC000071790410
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).
  • 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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