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BioLiP

PDB CCD ID: SH2
Number of entries in BioLiP: 2
Chemical formula: C18 H26 N2 O6
InChI: InChI=1S/C18H26N2O6/c1-18(2,10-21)16(23)17(24)20-8-6-15(22)19-7-5-12-3-4-13-14(9-12)26-11-25-13/h3-4,9,16,21,23H,5-8,10-11H2,1-2H3,(H,19,22)(H,20,24)/t16-/m0/s1
InChIKey: WTOXXQQUHIAOIP-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(CO)C(C(=O)NCCC(=O)NCCc1ccc2c(c1)OCO2)O
OpenEye OEToolkits 1.7.6CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCc1ccc2c(c1)OCO2)O
CACTVS 3.385CC(C)(CO)[CH](O)C(=O)NCCC(=O)NCCc1ccc2OCOc2c1
CACTVS 3.385CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCc1ccc2OCOc2c1
ACDLabs 12.01O=C(NCCC(=O)NCCc1ccc2OCOc2c1)C(O)C(C)(C)CO
Name:(R)-N-(3-((2-(benzo[d][1,3]dioxol-5-yl)ethyl)amino)-3-oxopropyl)-2,4-dihydroxy-3,3-dimethylbutanamide
ZINC: ZINC000098209405
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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