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BioLiP

PDB CCD ID: 780
Number of entries in BioLiP: 5
Chemical formula: C20 H16 N4 O
InChI: InChI=1S/C20H16N4O/c21-19(22)13-9-10-16-17(11-13)24-20(23-16)15-8-4-7-14(18(15)25)12-5-2-1-3-6-12/h1-11,25H,(H3,21,22)(H,23,24)
InChIKey: LMGQGPVCSYOMNS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cccc(c3[O-])c4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cccc(c2[O-])c3[nH]c4ccc(cc4n3)C(=[NH2+])N
ACDLabs 10.04[O-]c4c(c1ccccc1)cccc4c3nc2cc(ccc2n3)\C(=[NH2+])N
Name:3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-1,1'-BIPHENYL-2-OLATE;
CRA_7806
ChEMBL: CHEMBL327715
DrugBank: DB01725
ZINC: ZINC000002047577
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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