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BioLiP

PDB CCD ID: HOJ
Number of entries in BioLiP: 2
Chemical formula: C26 H27 N3 O5
InChI: InChI=1S/C26H27N3O5/c1-17(30)29-15-14-22-21(12-13-24(28-22)33-3)25(29)26(31)27-19-8-10-20(11-9-19)34-16-18-6-4-5-7-23(18)32-2/h4-13,25H,14-16H2,1-3H3,(H,27,31)/t25-/m1/s1
InChIKey: RNCVXSNHCXEILI-RUZDIDTESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n3c(ccc4C(C(Nc1ccc(cc1)OCc2ccccc2OC)=O)N(CCc34)C(C)=O)OC
OpenEye OEToolkits 2.0.6CC(=O)N1CCc2c(ccc(n2)OC)[C@@H]1C(=O)Nc3ccc(cc3)OCc4ccccc4OC
CACTVS 3.385COc1ccc2[CH](N(CCc2n1)C(C)=O)C(=O)Nc3ccc(OCc4ccccc4OC)cc3
OpenEye OEToolkits 2.0.6CC(=O)N1CCc2c(ccc(n2)OC)C1C(=O)Nc3ccc(cc3)OCc4ccccc4OC
CACTVS 3.385COc1ccc2[C@@H](N(CCc2n1)C(C)=O)C(=O)Nc3ccc(OCc4ccccc4OC)cc3
Name:(5R)-6-acetyl-2-methoxy-N-{4-[(2-methoxyphenyl)methoxy]phenyl}-5,6,7,8-tetrahydro-1,6-naphthyridine-5-carboxamide
ChEMBL: CHEMBL4562603
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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