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BioLiP

PDB CCD ID: VBY
Number of entries in BioLiP: 2
Chemical formula: C23 H22 N2 O2
InChI: InChI=1S/C23H22N2O2/c1-4-22(26)25-18-13-12-15(2)21(14-18)23(27)24-16(3)19-11-7-9-17-8-5-6-10-20(17)19/h4-14,16H,1H2,2-3H3,(H,24,27)(H,25,26)/t16-/m1/s1
InChIKey: QMJFETCLZITVFG-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H](NC(=O)c1cc(NC(=O)C=C)ccc1C)c2cccc3ccccc23
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)NC(C)c2cccc3c2cccc3)NC(=O)C=C
CACTVS 3.385C[CH](NC(=O)c1cc(NC(=O)C=C)ccc1C)c2cccc3ccccc23
ACDLabs 12.01C(c1c(ccc(c1)NC(\C=C)=O)C)(NC(c3cccc2c3cccc2)C)=O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)N[C@H](C)c2cccc3c2cccc3)NC(=O)C=C
Name:5-(acryloylamino)-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide
ChEMBL: CHEMBL5172181
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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