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BioLiP Library

PDB CCD ID: 8E4
Number of entries in BioLiP: 2
Chemical formula: C16 H27 N O3
InChI: InChI=1S/C16H27NO3/c1-2-4-13(8-10-18)12-20-15-6-3-5-14(11-15)16(19)7-9-17/h3,5-6,11,13,16,18-19H,2,4,7-10,12,17H2,1H3/t13-,16+/m0/s1
InChIKey: UARCALHUUKLSEU-XJKSGUPXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCC[C@@H](CCO)COc1cccc(c1)[C@@H](CCN)O
ACDLabs 12.01C(CC(CCO)COc1cccc(c1)C(CCN)O)C
CACTVS 3.385CCC[CH](CCO)COc1cccc(c1)[CH](O)CCN
OpenEye OEToolkits 2.0.6CCCC(CCO)COc1cccc(c1)C(CCN)O
CACTVS 3.385CCC[C@@H](CCO)COc1cccc(c1)[C@H](O)CCN
Name:(3S)-3-({3-[(1R)-3-amino-1-hydroxypropyl]phenoxy}methyl)hexan-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)(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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