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BioLiP

PDB CCD ID: 8RI
Number of entries in BioLiP: 1
Chemical formula: C24 H26 N2 O2
InChI: InChI=1S/C24H26N2O2/c1-26(2)21(16-18-10-13-22(27)14-11-18)17-25-24(28)15-12-20-8-5-7-19-6-3-4-9-23(19)20/h3-15,21,27H,16-17H2,1-2H3,(H,25,28)/b15-12+/t21-/m0/s1
InChIKey: QWQSTUJMJIXJJS-NKSQBSFPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)C(Cc1ccc(cc1)O)CNC(=O)C=Cc2cccc3c2cccc3
ACDLabs 12.01Oc1ccc(CC(CNC(=O)/C=C/c2cccc3ccccc32)N(C)C)cc1
CACTVS 3.385CN(C)[CH](CNC(=O)C=Cc1cccc2ccccc12)Cc3ccc(O)cc3
OpenEye OEToolkits 2.0.7CN(C)[C@@H](Cc1ccc(cc1)O)CNC(=O)/C=C/c2cccc3c2cccc3
CACTVS 3.385CN(C)[C@H](CNC(=O)\C=C\c1cccc2ccccc12)Cc3ccc(O)cc3
Name:(2E)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(naphthalen-1-yl)prop-2-enamide
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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