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BioLiP

PDB CCD ID: VFL
Number of entries in BioLiP: 1
Chemical formula: C11 H17 N O2
InChI: InChI=1S/C11H17NO2/c1-8-3-4-11(9(2)5-8)14-7-10(13)6-12/h3-5,10,13H,6-7,12H2,1-2H3/t10-/m1/s1
InChIKey: MUMARLPGCDVFQA-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01NCC(O)COc1ccc(C)cc1C
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1)C)OCC(CN)O
CACTVS 3.385Cc1ccc(OC[CH](O)CN)c(C)c1
CACTVS 3.385Cc1ccc(OC[C@H](O)CN)c(C)c1
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1)C)OC[C@@H](CN)O
Name:(2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol
ZINC: ZINC000002685827

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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