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BioLiP Library

PDB CCD ID: H7J
Number of entries in BioLiP: 5
Chemical formula: C21 H28 N4 O2
InChI: InChI=1S/C21H28N4O2/c1-6-7-13-18(16(4)26)25-14-19(23-24-25)21(5,15(2)3)22-20(27)17-11-9-8-10-12-17/h6-12,14-15,18H,13H2,1-5H3,(H,22,27)/b7-6+/t18-,21+/m1/s1
InChIKey: OEHUTYXPQSSKAK-RVLLMHTFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C\C=C\CC(C(=O)C)n1cc(nn1)[C@](C)(C(C)C)NC(=O)c2ccccc2
CACTVS 3.341CC=CC[CH](n1cc(nn1)[C](C)(NC(=O)c2ccccc2)C(C)C)C(C)=O
OpenEye OEToolkits 1.5.0CC=CCC(C(=O)C)n1cc(nn1)C(C)(C(C)C)NC(=O)c2ccccc2
CACTVS 3.341C/C=C/C[C@@H](n1cc(nn1)[C@@](C)(NC(=O)c2ccccc2)C(C)C)C(C)=O
ACDLabs 10.04O=C(C(n1nnc(c1)C(NC(=O)c2ccccc2)(C)C(C)C)C/C=C/C)C
Name:N-[(1S)-1-{1-[(1R,3E)-1-ACETYLPENT-3-EN-1-YL]-1H-1,2,3-TRIAZOL-4-YL}-1,2-DIMETHYLPROPYL]BENZAMIDE
DrugBank: DB07878
ZINC: ZINC000016052155
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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