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BioLiP

PDB CCD ID: TA9
Number of entries in BioLiP: 2
Chemical formula: C21 H22 N2 O5
InChI: InChI=1S/C21H22N2O5/c1-10-17(24)20(27)19(26)15(23-10)9-22-21(28)14-8-4-7-12-11-5-2-3-6-13(11)18(25)16(12)14/h2-8,10,15,17,19-20,23-24,26-27H,9H2,1H3,(H,22,28)/t10-,15+,17+,19+,20+/m0/s1
InChIKey: NQPIYVRYYGVNCF-KOOFZGQNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352C[CH]1N[CH](CNC(=O)c2cccc3c4ccccc4C(=O)c23)[CH](O)[CH](O)[CH]1O
CACTVS 3.352C[C@@H]1N[C@H](CNC(=O)c2cccc3c4ccccc4C(=O)c23)[C@@H](O)[C@H](O)[C@@H]1O
ACDLabs 10.04O=C3c4ccccc4c2cccc(C(=O)NCC1NC(C(O)C(O)C1O)C)c23
OpenEye OEToolkits 1.6.1CC1C(C(C(C(N1)CNC(=O)c2cccc-3c2C(=O)c4c3cccc4)O)O)O
OpenEye OEToolkits 1.6.1C[C@H]1[C@H]([C@H]([C@@H]([C@H](N1)CNC(=O)c2cccc-3c2C(=O)c4c3cccc4)O)O)O
Name:9-oxo-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-piperidin-2-yl]methyl]fluorene-1-carboxamide
ZINC: ZINC000058651056
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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