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BioLiP

PDB CCD ID: JPD
Number of entries in BioLiP: 1
Chemical formula: C12 H21 N O4
InChI: InChI=1S/C12H21NO4/c1-3-9(14)10-12(16)6-4-8(5-7-12)13(10)11(15)17-2/h8-10,14,16H,3-7H2,1-2H3/t8-,9-,10-,12-/m0/s1
InChIKey: VZRPKINLZWKPDQ-GMOBBJLQSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C21(C(C(CC)O)N(C(OC)=O)C(CC1)CC2)O
CACTVS 3.385CC[CH](O)[CH]1N(C2CCC1(O)CC2)C(=O)OC
CACTVS 3.385CC[C@H](O)[C@@H]1N(C2CCC1(O)CC2)C(=O)OC
OpenEye OEToolkits 2.0.6CC[C@@H]([C@H]1C2(CCC(N1C(=O)OC)CC2)O)O
OpenEye OEToolkits 2.0.6CCC(C1C2(CCC(N1C(=O)OC)CC2)O)O
Name:methyl (1S,3S,4R)-4-hydroxy-3-[(1S)-1-hydroxypropyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
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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