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BioLiP

PDB CCD ID: 8D7
Number of entries in BioLiP: 2
Chemical formula: C17 H29 N O2
InChI: InChI=1S/C17H29NO2/c1-3-6-14(7-4-2)13-20-16-9-5-8-15(12-16)17(19)10-11-18/h5,8-9,12,14,17,19H,3-4,6-7,10-11,13,18H2,1-2H3/t17-/m1/s1
InChIKey: LNRJYZXFMPBCCV-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCC(CCC)COc1cccc(c1)[C@@H](CCN)O
CACTVS 3.385CCCC(CCC)COc1cccc(c1)[C@H](O)CCN
ACDLabs 12.01c1c(cccc1C(O)CCN)OCC(CCC)CCC
OpenEye OEToolkits 2.0.6CCCC(CCC)COc1cccc(c1)C(CCN)O
CACTVS 3.385CCCC(CCC)COc1cccc(c1)[CH](O)CCN
Name:(1R)-3-amino-1-{3-[(2-propylpentyl)oxy]phenyl}propan-1-ol
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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