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BioLiP

PDB CCD ID: A5V
Number of entries in BioLiP: 2
Chemical formula: C16 H25 N O2
InChI: InChI=1S/C16H25NO2/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2/t16-/m0/s1
InChIKey: WJIGGYYSZBWCGC-INIZCTEOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NCC[C@H](O)c1cccc(OCC2CCCCC2)c1
CACTVS 3.385NCC[CH](O)c1cccc(OCC2CCCCC2)c1
ACDLabs 12.01O(c1cc(ccc1)C(O)CCN)CC2CCCCC2
OpenEye OEToolkits 1.7.6c1cc(cc(c1)OCC2CCCCC2)C(CCN)O
OpenEye OEToolkits 1.7.6c1cc(cc(c1)OCC2CCCCC2)[C@H](CCN)O
Name:(1S)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol
ChEMBL: CHEMBL4795596
ZINC: ZINC000059226425
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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