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BioLiP

PDB CCD ID: W9A
Number of entries in BioLiP: 2
Chemical formula: C17 H28 F N O2
InChI: InChI=1S/C17H28FNO2/c1-3-5-13(6-4-2)12-21-17-11-14(7-8-15(17)18)16(20)9-10-19/h7-8,11,13,16,20H,3-6,9-10,12,19H2,1-2H3/t16-/m1/s1
InChIKey: WDYVEMOTVIKKNU-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(C(c1ccc(F)c(OCC(CCC)CCC)c1)O)CN
CACTVS 3.385CCCC(CCC)COc1cc(ccc1F)[CH](O)CCN
OpenEye OEToolkits 2.0.7CCCC(CCC)COc1cc(ccc1F)C(CCN)O
OpenEye OEToolkits 2.0.7CCCC(CCC)COc1cc(ccc1F)[C@@H](CCN)O
CACTVS 3.385CCCC(CCC)COc1cc(ccc1F)[C@H](O)CCN
Name:(1R)-3-amino-1-{4-fluoro-3-[(2-propylpentyl)oxy]phenyl}propan-1-ol
ChEMBL: CHEMBL5083918
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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