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BioLiP

PDB CCD ID: B6V
Number of entries in BioLiP: 2
Chemical formula: C21 H27 N3 O3
InChI: InChI=1S/C21H27N3O3/c1-6-24-19-16(8-7-14(4)23-19)18-17(20(24)25)15(11-13(2)3)12-21(5,27-18)9-10-22-26/h7-8,10-11,15,26H,6,9,12H2,1-5H3/b22-10+/t15-,21+/m1/s1
InChIKey: OCPIZESELFHXDL-YGWMKSHTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN1c2c(ccc(n2)C)C3=C(C1=O)C(CC(O3)(C)CC=NO)C=C(C)C
CACTVS 3.385CCN1C(=O)C2=C(O[C@@](C)(C\C=N\O)C[C@H]2C=C(C)C)c3ccc(C)nc13
CACTVS 3.385CCN1C(=O)C2=C(O[C](C)(CC=NO)C[CH]2C=C(C)C)c3ccc(C)nc13
OpenEye OEToolkits 2.0.7CCN1c2c(ccc(n2)C)C3=C(C1=O)[C@@H](C[C@](O3)(C)C/C=N/O)C=C(C)C
Name:(2~{R},4~{S})-6-ethyl-2-[(2~{E})-2-hydroxyiminoethyl]-2,8-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-one
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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