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BioLiP

PDB CCD ID: ESI
Number of entries in BioLiP: 6
Chemical formula: C9 H8 I N2 S
InChI: InChI=1S/C9H7IN2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H3,11,12)/p+1
InChIKey: YERQOXAYAFWFEJ-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(cc(s2)C(=[NH2+])N)c(c1)I
CACTVS 3.341NC(=[NH2+])c1sc2cccc(I)c2c1
ACDLabs 10.04Ic1cccc2sc(cc12)\C(=[NH2+])N
Name:4-IODOBENZO[B]THIOPHENE-2-CARBOXAMIDINE
DrugBank: DB03136
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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