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BioLiP

PDB CCD ID: N2U
Number of entries in BioLiP: 1
Chemical formula: C24 H30 N2 O6
InChI: InChI=1S/C24H30N2O6/c1-7-31-20(27)16-12-13-24(22(29)30-6,25-19(16)21(28)32-23(2,3)4)18-14-15-10-8-9-11-17(15)26(18)5/h8-12,14,19,25H,7,13H2,1-6H3/t19-,24+/m0/s1
InChIKey: KITXNGADRUMEPM-YADARESESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOC(=O)C1=CC[C@@](N[C@@H]1C(=O)OC(C)(C)C)(c2cc3ccccc3n2C)C(=O)OC
CACTVS 3.385CCOC(=O)C1=CC[C](N[CH]1C(=O)OC(C)(C)C)(C(=O)OC)c2cc3ccccc3n2C
CACTVS 3.385CCOC(=O)C1=CC[C@](N[C@@H]1C(=O)OC(C)(C)C)(C(=O)OC)c2cc3ccccc3n2C
OpenEye OEToolkits 2.0.7CCOC(=O)C1=CCC(NC1C(=O)OC(C)(C)C)(c2cc3ccccc3n2C)C(=O)OC
Name:O2-tert-butyl O3-ethyl O6-methyl (2S,6R)-6-(1-methylindol-2-yl)-2,5-dihydro-1H-pyridine-2,3,6-tricarboxylate
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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