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BioLiP

PDB CCD ID: 505
Number of entries in BioLiP: 1
Chemical formula: C11 H17 N O
InChI: InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3/t10-/m1/s1
InChIKey: VLPIATFUUWWMKC-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[C@@H](N)COc1c(C)cccc1C
CACTVS 3.341C[CH](N)COc1c(C)cccc1C
OpenEye OEToolkits 1.5.0Cc1cccc(c1OCC(C)N)C
OpenEye OEToolkits 1.5.0Cc1cccc(c1OC[C@@H](C)N)C
ACDLabs 10.04O(c1c(cccc1C)C)CC(N)C
Name:(2R)-1-(2,6-dimethylphenoxy)propan-2-amine
ChEMBL: CHEMBL147507
DrugBank: DB07129
ZINC: ZINC000000020257
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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