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BioLiP

PDB CCD ID: HZF
Number of entries in BioLiP: 2
Chemical formula: C22 H28 N4 O4
InChI: InChI=1S/C22H28N4O4/c1-4-17(5-2)30-20-12-16(22(28)29)11-19(21(20)23-14(3)27)26-13-18(24-25-26)15-9-7-6-8-10-15/h6-10,12-13,17,19-21H,4-5,11H2,1-3H3,(H,23,27)(H,28,29)/t19-,20+,21+/m0/s1
InChIKey: GPEBJEGIHZQYIK-PWRODBHTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(CC)OC1C=C(CC(C1NC(=O)C)n2cc(nn2)c3ccccc3)C(=O)O
CACTVS 3.385CCC(CC)O[CH]1C=C(C[CH]([CH]1NC(C)=O)n2cc(nn2)c3ccccc3)C(O)=O
CACTVS 3.385CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(C)=O)n2cc(nn2)c3ccccc3)C(O)=O
OpenEye OEToolkits 2.0.7CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)n2cc(nn2)c3ccccc3)C(=O)O
Name:(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-(4-phenyl-1,2,3-triazol-1-yl)cyclohexene-1-carboxylic acid
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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