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BioLiP

PDB CCD ID: JT2
Number of entries in BioLiP: 3
Chemical formula: C13 H18 N4 S2
InChI: InChI=1S/C13H18N4S2/c1-7(5-14)17-10-2-8(6-18)3-11-9(10)4-12(19-11)13(15)16/h2-4,7,17-18H,5-6,14H2,1H3,(H3,15,16)/t7-/m0/s1
InChIKey: QYPDCDACLUDSPR-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(\c1cc2c(cc(cc2s1)CS)N[C@@H](C)CN)/N
CACTVS 3.385C[C@@H](CN)Nc1cc(CS)cc2sc(cc12)C(N)=N
OpenEye OEToolkits 2.0.7CC(CN)Nc1cc(cc2c1cc(s2)C(=N)N)CS
CACTVS 3.385C[CH](CN)Nc1cc(CS)cc2sc(cc12)C(N)=N
Name:4-[[(2~{S})-1-azanylpropan-2-yl]amino]-6-(sulfanylmethyl)-1-benzothiophene-2-carboximidamide
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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