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BioLiP

PDB CCD ID: GI5
Number of entries in BioLiP: 2
Chemical formula: C24 H24 N2 O6
InChI: InChI=1S/C24H24N2O6/c1-15(27)26-13-20(19-6-2-3-7-21(19)26)23(28)25-18-11-16(10-17(12-18)24(29)30)14-32-22-8-4-5-9-31-22/h2-3,6-7,10-13,22H,4-5,8-9,14H2,1H3,(H,25,28)(H,29,30)/t22-/m0/s1
InChIKey: MBYTWRXIPXJQJP-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)n1cc(c2c1cccc2)C(=O)Nc3cc(cc(c3)C(=O)O)COC4CCCCO4
OpenEye OEToolkits 2.0.7CC(=O)n1cc(c2c1cccc2)C(=O)Nc3cc(cc(c3)C(=O)O)CO[C@H]4CCCCO4
CACTVS 3.385CC(=O)n1cc(C(=O)Nc2cc(CO[C@H]3CCCCO3)cc(c2)C(O)=O)c4ccccc14
CACTVS 3.385CC(=O)n1cc(C(=O)Nc2cc(CO[CH]3CCCCO3)cc(c2)C(O)=O)c4ccccc14
Name:3-[(1-ethanoylindol-3-yl)carbonylamino]-5-[[(2S)-oxan-2-yl]oxymethyl]benzoic acid
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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