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BioLiP

PDB CCD ID: 946
Number of entries in BioLiP: 4
Chemical formula: C19 H19 N O3
InChI: InChI=1S/C19H19NO3/c21-17-8-7-16(10-18(17)22)19(23)12-20-11-13-5-6-14-3-1-2-4-15(14)9-13/h1-10,19-23H,11-12H2/t19-/m0/s1
InChIKey: KSDGEFPHPRYPCZ-IBGZPJMESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc2cc(ccc2c1)CNC[C@@H](c3ccc(c(c3)O)O)O
OpenEye OEToolkits 2.0.6c1ccc2cc(ccc2c1)CNCC(c3ccc(c(c3)O)O)O
CACTVS 3.385O[CH](CNCc1ccc2ccccc2c1)c3ccc(O)c(O)c3
CACTVS 3.385O[C@@H](CNCc1ccc2ccccc2c1)c3ccc(O)c(O)c3
Name:4-[(1~{R})-2-(naphthalen-2-ylmethylamino)-1-oxidanyl-ethyl]benzene-1,2-diol;
(1-(3,4-dihydroxyphenyl)-2-((naphthalen-1-ylmethyl)amino)ethan-1-one
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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