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BioLiP

PDB CCD ID: X03
Number of entries in BioLiP: 1
Chemical formula: C13 H22 N4 O
InChI: InChI=1S/C13H22N4O/c1-4-13(2,3)8-5-6-10-9(7-8)11(17-16-10)12(18)15-14/h8H,4-7,14H2,1-3H3,(H,15,18)(H,16,17)/t8-/m1/s1
InChIKey: YAHBQFQHOVVECT-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCC(C)(C)C1CCc2c(c(n[nH]2)C(=O)NN)C1
CACTVS 3.370CCC(C)(C)[CH]1CCc2[nH]nc(C(=O)NN)c2C1
ACDLabs 12.01O=C(c1nnc2c1CC(CC2)C(C)(C)CC)NN
OpenEye OEToolkits 1.7.0CCC(C)(C)[C@@H]1CCc2c(c(n[nH]2)C(=O)NN)C1
CACTVS 3.370CCC(C)(C)[C@@H]1CCc2[nH]nc(C(=O)NN)c2C1
Name:(5R)-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide
ZINC: ZINC000008996572
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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