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BioLiP

PDB CCD ID: VXO
Number of entries in BioLiP: 3
Chemical formula: C25 H28 N2 O5
InChI: InChI=1S/C25H28N2O5/c1-15(2)9-16(10-17-7-8-21-24(32-14-31-21)23(17)25(29)30)12-27-22(28)11-18-13-26-20-6-4-3-5-19(18)20/h3-8,13,15-16,26H,9-12,14H2,1-2H3,(H,27,28)(H,29,30)/t16-/m0/s1
InChIKey: MHGZHTDTSPSYHZ-INIZCTEOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C[CH](CNC(=O)Cc1c[nH]c2ccccc12)Cc3ccc4OCOc4c3C(O)=O
ACDLabs 12.01O=C(O)c1c(ccc2OCOc12)CC(CC(C)C)CNC(=O)Cc4c3ccccc3nc4
OpenEye OEToolkits 1.7.6CC(C)CC(Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)Cc3c[nH]c4c3cccc4
OpenEye OEToolkits 1.7.6CC(C)C[C@@H](Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)Cc3c[nH]c4c3cccc4
CACTVS 3.385CC(C)C[C@H](CNC(=O)Cc1c[nH]c2ccccc12)Cc3ccc4OCOc4c3C(O)=O
Name:5-[(2S)-2-[[2-(1H-indol-3-yl)ethanoylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid
ZINC: ZINC000095920997
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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