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BioLiP Library

PDB CCD ID: ZE9
Number of entries in BioLiP: 2
Chemical formula: C14 H16 N2 O3
InChI: InChI=1S/C14H16N2O3/c1-9-5-6-13(19-9)11-8-12(14-4-3-7-18-14)16(15-11)10(2)17/h3-7,11-12,15H,8H2,1-2H3/t11-,12-/m1/s1
InChIKey: PRJVEKCLDLKKGJ-VXGBXAGGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)N1N[C@H](C[C@@H]1c2occc2)c3oc(C)cc3
OpenEye OEToolkits 2.0.7Cc1ccc(o1)C2CC(N(N2)C(=O)C)c3ccco3
ACDLabs 12.01CC(=O)N1NC(CC1c1ccco1)c1ccc(C)o1
OpenEye OEToolkits 2.0.7Cc1ccc(o1)C2C[C@@H](N(N2)C(=O)C)c3ccco3
CACTVS 3.385CC(=O)N1N[CH](C[CH]1c2occc2)c3oc(C)cc3
Name:1-[(3R,5R)-5-(furan-2-yl)-3-(5-methylfuran-2-yl)pyrazolidin-1-yl]ethan-1-one
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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