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BioLiP Library

PDB CCD ID: D1B
Number of entries in BioLiP: 0
Chemical formula: C19 H16 N6 S
InChI: InChI=1S/C19H16N6S/c20-17(21)11-3-1-10(2-4-11)15-7-8-16(26-15)19-24-13-6-5-12(18(22)23)9-14(13)25-19/h1-9H,(H3,20,21)(H3,22,23)(H,24,25)
InChIKey: MSQVFIHMHRAMOC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NC(=N)c1ccc(cc1)c2sc(cc2)c3[nH]c4cc(ccc4n3)C(N)=N
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc2c(c1)[nH]c(n2)c3ccc(s3)c4ccc(cc4)C(=N)N)N
ACDLabs 10.04n2c1c(cc(C(=[N@H])N)cc1)nc2c3sc(cc3)c4ccc(C(=[N@H])N)cc4
OpenEye OEToolkits 1.5.0[H]/N=C(/c1ccc2c(c1)[nH]c(n2)c3ccc(s3)c4ccc(cc4)C(=N)N)\N
Name:2-(5-{4-[AMINO(IMINO)METHYL]PHENYL}-2-THIENYL)-1H-BENZIMIDAZOLE-6- CARBOXIMIDAMIDE DIHYDROCHLORIDE
ChEMBL: CHEMBL1232046
ZINC: ZINC000005974203
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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