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BioLiP

PDB CCD ID: 9IP
Number of entries in BioLiP: 1
Chemical formula: C18 H18 N4 O
InChI: InChI=1S/C18H18N4O/c1-23-16-9-15(11-20-12-16)14-5-2-4-13(8-14)10-22-17-6-3-7-21-18(17)19/h2-9,11-12,22H,10H2,1H3,(H2,19,21)
InChIKey: PGAWZMRRCVSRIM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1cncc(c1)c2cccc(CNc3cccnc3N)c2
OpenEye OEToolkits 1.5.0COc1cc(cnc1)c2cccc(c2)CNc3cccnc3N
ACDLabs 10.04O(c1cc(cnc1)c2cccc(c2)CNc3cccnc3N)C
Name:N~3~-[3-(5-METHOXYPYRIDIN-3-YL)BENZYL]PYRIDINE-2,3-DIAMINE
ChEMBL: CHEMBL220396
DrugBank: DB07303
ZINC: ZINC000011525588
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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