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BioLiP

PDB CCD ID: X8V
Number of entries in BioLiP: 0
Chemical formula: C20 H17 N5 S
InChI: InChI=1S/C20H17N5S/c21-19(22)12-3-1-11(2-4-12)17-7-8-18(26-17)16-9-13-5-6-14(20(23)24)10-15(13)25-16/h1-10,25H,(H3,21,22)(H3,23,24)
InChIKey: SLHMDSOFLPLMCD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=N)c1ccc(cc1)c2sc(cc2)c3[nH]c4cc(ccc4c3)C(N)=N
ACDLabs 12.01[N@H]=C(c1ccc(cc1)c2sc(cc2)c3nc4c(c3)ccc(/C(N)=N)c4)N
OpenEye OEToolkits 2.0.7c1cc(ccc1c2ccc(s2)c3cc4ccc(cc4[nH]3)C(=N)N)C(=N)N
OpenEye OEToolkits 2.0.7[H]/N=C(\c1ccc(cc1)c2ccc(s2)c3cc4ccc(cc4[nH]3)/C(=N/[H])/N)/N
Name:2-[5-(4-carbamimidoylphenyl)thiophen-2-yl]-1H-indole-6-carboximidamide
ChEMBL: CHEMBL4853880
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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