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BioLiP

PDB CCD ID: USX
Number of entries in BioLiP: 1
Chemical formula: C20 H20 N2 O5
InChI: InChI=1S/C20H20N2O5/c1-12(23)22-15-6-4-3-5-14(15)20(25)16(22)9-13-7-8-17(18(10-13)26-2)27-11-19(21)24/h3-8,10,16H,9,11H2,1-2H3,(H2,21,24)/t16-/m0/s1
InChIKey: DUXGCVPXJWCVOO-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)N1c2ccccc2C(=O)C1Cc3ccc(c(c3)OC)OCC(=O)N
OpenEye OEToolkits 2.0.7CC(=O)N1c2ccccc2C(=O)[C@@H]1Cc3ccc(c(c3)OC)OCC(=O)N
CACTVS 3.385COc1cc(C[CH]2N(C(C)=O)c3ccccc3C2=O)ccc1OCC(N)=O
CACTVS 3.385COc1cc(C[C@@H]2N(C(C)=O)c3ccccc3C2=O)ccc1OCC(N)=O
Name:2-[4-[[(2S)-1-ethanoyl-3-oxidanylidene-2H-indol-2-yl]methyl]-2-methoxy-phenoxy]ethanamide
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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