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BioLiP

PDB CCD ID: D1G
Number of entries in BioLiP: 4
Chemical formula: C12 H14 N2 O
InChI: InChI=1S/C12H14N2O/c1-14(2)9-11-5-6-12(15-11)10-4-3-7-13-8-10/h3-8H,9H2,1-2H3
InChIKey: PJHSLLRNPASXIS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CN(C)Cc1oc(cc1)c2cccnc2
ACDLabs 10.04n2cccc(c1oc(cc1)CN(C)C)c2
OpenEye OEToolkits 1.5.0CN(C)Cc1ccc(o1)c2cccnc2
Name:N,N-DIMETHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE
ChEMBL: CHEMBL360998
DrugBank: DB07609
ZINC: ZINC000013607151
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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