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BioLiP

PDB CCD ID: JVN
Number of entries in BioLiP: 2
Chemical formula: C11 H12 F N O2
InChI: InChI=1S/C11H12FNO2/c12-6-1-2-8-7(3-6)11-4-9(13-8)10(14)5-15-11/h1-3,9-11,13-14H,4-5H2/t9-,10-,11-/m1/s1
InChIKey: HXIPGZKTJOAKDT-GMTAPVOTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[C@@H]1CO[C@@H]2C[C@H]1Nc3ccc(F)cc23
CACTVS 3.385O[CH]1CO[CH]2C[CH]1Nc3ccc(F)cc23
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)C3CC(N2)C(CO3)O
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)[C@H]3C[C@@H](N2)[C@@H](CO3)O
Name:(1~{R},9~{R},10~{S})-4-fluoranyl-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-10-ol
ChEMBL: CHEMBL4578507
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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