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BioLiP

PDB CCD ID: V1M
Number of entries in BioLiP: 4
Chemical formula: C16 H17 N O4
InChI: InChI=1S/C16H17NO4/c1-11-8-13(19-2)5-7-15(11)21-10-12-4-6-14(17-9-12)16(18)20-3/h4-9H,10H2,1-3H3
InChIKey: UCQHQVIAEYFBHN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Cc1cc(OC)ccc1OCc2ccc(nc2)C(=O)OC
CACTVS 3.385COC(=O)c1ccc(COc2ccc(OC)cc2C)cn1
OpenEye OEToolkits 2.0.7Cc1cc(ccc1OCc2ccc(nc2)C(=O)OC)OC
Name:methyl 5-[(4-methoxy-2-methylphenoxy)methyl]pyridine-2-carboxylate
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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