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BioLiP Library

PDB CCD ID: 9PA
Number of entries in BioLiP: 1
Chemical formula: C20 H30 N2 O5
InChI: InChI=1S/C20H30N2O5/c1-13(2)9-14(11-22-17(23)5-3-4-8-21)10-15-6-7-16-19(27-12-26-16)18(15)20(24)25/h6-7,13-14H,3-5,8-12,21H2,1-2H3,(H,22,23)(H,24,25)/t14-/m0/s1
InChIKey: PPUJEZUKUJTCNK-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C[C@H](CNC(=O)CCCCN)Cc1ccc2OCOc2c1C(O)=O
ACDLabs 12.01O=C(O)c1c(ccc2OCOc12)CC(CC(C)C)CNC(=O)CCCCN
OpenEye OEToolkits 1.7.6CC(C)CC(Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)CCCCN
CACTVS 3.385CC(C)C[CH](CNC(=O)CCCCN)Cc1ccc2OCOc2c1C(O)=O
OpenEye OEToolkits 1.7.6CC(C)C[C@@H](Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)CCCCN
Name:5-[(2S)-2-{[(5-aminopentanoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid
ZINC: ZINC000095921000
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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