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BioLiP

PDB CCD ID: IAH
Number of entries in BioLiP: 1
Chemical formula: C23 H25 N O4
InChI: InChI=1S/C23H25NO4/c1-13-6-7-14-4-2-3-5-17(14)19(13)22(27)20-21(26)18(12-24-23(20)28)15-8-10-16(25)11-9-15/h6-14,17,19,25H,2-5H2,1H3,(H2,24,26,28)/t13-,14+,17-,19-/m1/s1
InChIKey: GLNYCQCUCACIJN-QOIYZWAUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H]1C=C[C@@H]2CCCC[C@H]2[C@@H]1C(=O)C3=C(O)C(=CNC3=O)c4ccc(O)cc4
CACTVS 3.385C[CH]1C=C[CH]2CCCC[CH]2[CH]1C(=O)C3=C(O)C(=CNC3=O)c4ccc(O)cc4
OpenEye OEToolkits 2.0.7CC1C=CC2CCCCC2C1C(=O)C3=C(C(=CNC3=O)c4ccc(cc4)O)O
OpenEye OEToolkits 2.0.7C[C@@H]1C=C[C@@H]2CCCC[C@H]2[C@@H]1C(=O)C3=C(C(=CNC3=O)c4ccc(cc4)O)O
Name:3-[[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]carbonyl]-5-(4-hydroxyphenyl)-4-oxidanyl-1H-pyridin-2-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)(download the PDF file).
  • 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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