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BioLiP

PDB CCD ID: W34
Number of entries in BioLiP: 1
Chemical formula: C12 H17 N O2
InChI: InChI=1S/C12H17NO2/c1-14-10-4-2-3-9(7-10)11-5-6-15-8-12(11)13/h2-4,7,11-12H,5-6,8,13H2,1H3/t11-,12-/m0/s1
InChIKey: RNGNQMRREZVUSH-RYUDHWBXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cccc(c1)C2CCOCC2N
CACTVS 3.385COc1cccc(c1)[CH]2CCOC[CH]2N
ACDLabs 12.01C1(C(N)COCC1)c2cccc(c2)OC
CACTVS 3.385
OpenEye OEToolkits 2.0.7		COc1cccc(c1)[C@@H]2CCOC[C@@H]2N
Name:(3R,4S)-4-(3-methoxyphenyl)oxan-3-amine
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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