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BioLiP

PDB CCD ID: 3IP
Number of entries in BioLiP: 3
Chemical formula: C12 H12 N2 O
InChI: InChI=1S/C12H12N2O/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,13,14)
InChIKey: NMCBWICNRJLKKM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O(c1cccnc1N)Cc2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)COc2cccnc2N
CACTVS 3.341Nc1ncccc1OCc2ccccc2
Name:3-(BENZYLOXY)PYRIDIN-2-AMINE
ChEMBL: CHEMBL194009
DrugBank: DB02352
ZINC: ZINC000018996118
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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