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BioLiP

PDB CCD ID: W93
Number of entries in BioLiP: 1
Chemical formula: C9 H13 N O2
InChI: InChI=1S/C9H13NO2/c1-12-8-4-2-3-7(5-8)9(10)6-11/h2-5,9,11H,6,10H2,1H3/t9-/m0/s1
InChIKey: HAHLSZOSVFWLMM-VIFPVBQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cccc(c1)[C@@H](N)CO
OpenEye OEToolkits 2.0.7COc1cccc(c1)C(CO)N
OpenEye OEToolkits 2.0.7COc1cccc(c1)[C@H](CO)N
ACDLabs 12.01COc1cc(ccc1)C(N)CO
CACTVS 3.385COc1cccc(c1)[CH](N)CO
Name:(2R)-2-amino-2-(3-methoxyphenyl)ethan-1-ol
ZINC: ZINC000036949536
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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