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BioLiP Library

PDB CCD ID: C0G
Number of entries in BioLiP: 8
Chemical formula: C17 H24 N2 O5
InChI: InChI=1S/C17H24N2O5/c1-17(2,3)15(21)16(22)18-7-6-14(20)19-9-11-4-5-12-13(8-11)24-10-23-12/h4-5,8,15,21H,6-7,9-10H2,1-3H3,(H,18,22)(H,19,20)/t15-/m0/s1
InChIKey: CABNSQJZPOAZEV-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)[CH](O)C(=O)NCCC(=O)NCc1ccc2OCOc2c1
CACTVS 3.385CC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCc1ccc2OCOc2c1
OpenEye OEToolkits 2.0.6CC(C)(C)C(C(=O)NCCC(=O)NCc1ccc2c(c1)OCO2)O
OpenEye OEToolkits 2.0.6CC(C)(C)[C@H](C(=O)NCCC(=O)NCc1ccc2c(c1)OCO2)O
ACDLabs 12.01CC(C(O)C(=O)NCCC(=O)NCc2cc1OCOc1cc2)(C)C
Name:(2R)-N-(3-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}-3-oxopropyl)-2-hydroxy-3,3-dimethylbutanamide
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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