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BioLiP

PDB CCD ID: 801
Number of entries in BioLiP: 4
Chemical formula: C13 H11 N5 O
InChI: InChI=1S/C13H11N5O/c14-12(15)7-3-4-8-9(6-7)18-13(17-8)11-10(19)2-1-5-16-11/h1-6,19H,(H3,14,15)(H,17,18)
InChIKey: FQCDQFDJHSXQKY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04[O-]c3cccnc3c2nc1cc(ccc1n2)\C(=[NH2+])N
OpenEye OEToolkits 1.5.0c1cc(c(nc1)c2[nH]c3ccc(cc3n2)C(=[NH2+])N)[O-]
CACTVS 3.341NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3ncccc3[O-]
Name:2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}PYRIDIN-3-OLATE;
CRA_1801
DrugBank: DB03016
ZINC: ZINC000018163907
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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