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BioLiP

PDB CCD ID: KCZ
Number of entries in BioLiP: 1
Chemical formula: C17 H21 N O2
InChI: InChI=1S/C17H21NO2/c1-13(15-5-3-2-4-6-15)12-18-10-9-14-7-8-16(19)17(20)11-14/h2-8,11,13,18-20H,9-10,12H2,1H3/t13-/m0/s1
InChIKey: NXTJHSKVIAFFNX-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](CNCCc1ccc(O)c(O)c1)c2ccccc2
OpenEye OEToolkits 2.0.7C[C@@H](CNCCc1ccc(c(c1)O)O)c2ccccc2
CACTVS 3.385C[C@@H](CNCCc1ccc(O)c(O)c1)c2ccccc2
OpenEye OEToolkits 2.0.7CC(CNCCc1ccc(c(c1)O)O)c2ccccc2
Name:4-[2-[[(2~{R})-2-phenylpropyl]amino]ethyl]benzene-1,2-diol
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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