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BioLiP

PDB CCD ID: Y94
Number of entries in BioLiP: 1
Chemical formula: C24 H25 N3 O2
InChI: InChI=1S/C24H25N3O2/c1-4-14-25-24(29)27-19-13-12-16(2)22(15-19)23(28)26-17(3)20-11-7-9-18-8-5-6-10-21(18)20/h4-13,15,17H,1,14H2,2-3H3,(H,26,28)(H2,25,27,29)/t17-/m1/s1
InChIKey: UPLVMSAQDITPGI-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)N[C@H](C)c2cccc3c2cccc3)NC(=O)NCC=C
CACTVS 3.385C[CH](NC(=O)c1cc(NC(=O)NCC=C)ccc1C)c2cccc3ccccc23
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)NC(C)c2cccc3c2cccc3)NC(=O)NCC=C
CACTVS 3.385C[C@@H](NC(=O)c1cc(NC(=O)NCC=C)ccc1C)c2cccc3ccccc23
ACDLabs 12.01O=C(Nc1ccc(C)c(c1)C(NC(C)c2cccc3c2cccc3)=O)NC\C=C
Name:2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]-5-{[(prop-2-en-1-yl)carbamoyl]amino}benzamide
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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