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BioLiP

PDB CCD ID: 123
Number of entries in BioLiP: 2
Chemical formula: C15 H15 N4 O2
InChI: InChI=1S/C15H14N4O2/c1-21-9-3-5-13(20)10(7-9)15-18-11-4-2-8(14(16)17)6-12(11)19-15/h2-7,20H,1H3,(H3,16,17)(H,18,19)/p+1
InChIKey: ZFCKHJJALHETHG-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
CACTVS 3.341COc1ccc(O)c(c1)c2[nH]c3ccc(cc3n2)C(N)=[NH2+]
OpenEye OEToolkits 1.5.0COc1ccc(c(c1)c2[nH]c3ccc(cc3n2)C(=[NH2+])N)O
ACDLabs 10.04O(c3cc(c2nc1cc(ccc1n2)\C(=[NH2+])N)c(O)cc3)C
Name:2-(2-HYDROXY-5-METHOXY-PHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE
DrugBank: DB01905
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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