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BioLiP

PDB CCD ID: KTW
Number of entries in BioLiP: 3
Chemical formula: C9 H7 Cl N2 S
InChI: InChI=1S/C9H7ClN2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H3,11,12)
InChIKey: AUJLCQAASPMATD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc(s2)C(=N)N)c(c1)Cl
CACTVS 3.385NC(=N)c1sc2cccc(Cl)c2c1
OpenEye OEToolkits 2.0.7[H]/N=C(\c1cc2c(s1)cccc2Cl)/N
Name:4-chloranyl-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).
  • 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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