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BioLiP

PDB CCD ID: LF5
Number of entries in BioLiP: 5
Chemical formula: C12 H13 Cl N2 O S
InChI: InChI=1S/C12H13ClN2OS/c1-6(2)16-9-4-3-8(13)7-5-10(12(14)15)17-11(7)9/h3-6H,1-2H3,(H3,14,15)
InChIKey: RFZOPKHHJPMIJW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(/c1cc2c(ccc(c2s1)OC(C)C)Cl)\N
OpenEye OEToolkits 2.0.7CC(C)Oc1ccc(c2c1sc(c2)C(=N)N)Cl
CACTVS 3.385CC(C)Oc1ccc(Cl)c2cc(sc12)C(N)=N
Name:4-chloranyl-7-propan-2-yloxy-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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