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BioLiP

PDB CCD ID: 2NL
Number of entries in BioLiP: 2
Chemical formula: C14 H14 Cl N3 O2
InChI: InChI=1S/C14H14ClN3O2/c1-16-14(19)9-20-12-4-2-3-11(8-12)18-13-7-10(15)5-6-17-13/h2-8H,9H2,1H3,(H,16,19)(H,17,18)
InChIKey: CPVIJBMDWOGCHR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NC)COc2cc(Nc1nccc(Cl)c1)ccc2
CACTVS 3.385CNC(=O)COc1cccc(Nc2cc(Cl)ccn2)c1
OpenEye OEToolkits 1.9.2CNC(=O)COc1cccc(c1)Nc2cc(ccn2)Cl
Name:2-{3-[(4-chloropyridin-2-yl)amino]phenoxy}-N-methylacetamide
ZINC: ZINC000098208214
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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