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BioLiP Library

PDB CCD ID: WO1
Number of entries in BioLiP: 3
Chemical formula: C11 H15 N O3
InChI: InChI=1S/C11H15NO3/c1-12-6-2-4-9(8-12)15-11(13)10-5-3-7-14-10/h3,5,7,9H,2,4,6,8H2,1H3/t9-/m1/s1
InChIKey: KTNFUDPJGVBBNF-SECBINFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1CCC[C@H](C1)OC(=O)c2ccco2
CACTVS 3.385CN1CCC[CH](C1)OC(=O)c2occc2
ACDLabs 12.01c2cc(C(=O)OC1CCCN(C)C1)oc2
OpenEye OEToolkits 2.0.7CN1CCCC(C1)OC(=O)c2ccco2
CACTVS 3.385CN1CCC[C@H](C1)OC(=O)c2occc2
Name:(3R)-1-methylpiperidin-3-yl furan-2-carboxylate
ZINC: ZINC000000187980
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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