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BioLiP

PDB CCD ID: X0P
Number of entries in BioLiP: 4
Chemical formula: C30 H30 N2 O5
InChI: InChI=1S/C30H30N2O5/c1-32(18-23-9-6-10-27(37-3)28(23)30(34)35)19-24-15-21-7-4-5-8-22(21)16-26(24)29(33)31-17-20-11-13-25(36-2)14-12-20/h4-16H,17-19H2,1-3H3,(H,31,33)(H,34,35)
InChIKey: CVSZNTHCTXGQIY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(CNC(=O)c2cc3ccccc3cc2CN(C)Cc4cccc(OC)c4C(O)=O)cc1
OpenEye OEToolkits 1.9.2CN(Cc1cccc(c1C(=O)O)OC)Cc2cc3ccccc3cc2C(=O)NCc4ccc(cc4)OC
ACDLabs 12.01O=C(NCc1ccc(OC)cc1)c2cc4c(cc2CN(C)Cc3cccc(OC)c3C(=O)O)cccc4
Name:2-methoxy-6-[[[3-[(4-methoxyphenyl)methylcarbamoyl]naphthalen-2-yl]methyl-methyl-amino]methyl]benzoic acid
ZINC: ZINC000095921393
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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