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BioLiP

PDB CCD ID: PN5
Number of entries in BioLiP: 2
Chemical formula: C16 H30 N2 O5 S
InChI: InChI=1S/C16H30N2O5S/c1-15(2,3)14(22)23-10-16(4,5)12(20)13(21)18-7-6-11(19)17-8-9-24/h12,20,24H,6-10H2,1-5H3,(H,17,19)(H,18,21)/t12-/m0/s1
InChIKey: KVQSHCZSRKQWCB-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)(C)C(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCS
CACTVS 3.341CC(C)(C)C(=O)OCC(C)(C)[CH](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COC(=O)C(C)(C)C
OpenEye OEToolkits 1.5.0CC(C)(C)C(=O)OCC(C)(C)C(C(=O)NCCC(=O)NCCS)O
OpenEye OEToolkits 1.5.0CC(C)(C)C(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)NCCS)O
Name:(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl 2,2-dimethylpropanoate
DrugBank: DB08408
ZINC: ZINC000013522155
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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