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BioLiP

PDB CCD ID: QBW
Number of entries in BioLiP: 1
Chemical formula: C15 H17 N O2
InChI: InChI=1S/C15H17NO2/c17-14-7-6-12(10-15(14)18)8-9-16-11-13-4-2-1-3-5-13/h1-7,10,16-18H,8-9,11H2
InChIKey: VFXBAOSXGMLCEF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNCCc2ccc(c(c2)O)O
CACTVS 3.385Oc1ccc(CCNCc2ccccc2)cc1O
Name:4-[2-[(phenylmethyl)amino]ethyl]benzene-1,2-diol
ZINC: ZINC000003635665
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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