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BioLiP

PDB CCD ID: GES
Number of entries in BioLiP: 2
Chemical formula: C18 H30 N6 O2
InChI: InChI=1S/C18H30N6O2/c1-12(2)9-13(17(26)24(8)22(6)11-19)20-16(25)14-10-15(18(3,4)5)21-23(14)7/h10,12-13H,9H2,1-8H3,(H,20,25)/t13-/m0/s1
InChIKey: BTSJGBRRCQOXFA-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C[CH](NC(=O)c1cc(nn1C)C(C)(C)C)C(=O)N(C)N(C)C#N
ACDLabs 12.01C(NC(c1cc(C(C)(C)C)nn1C)=O)(CC(C)C)C(N(N(C)C#N)C)=O
OpenEye OEToolkits 2.0.6CC(C)C[C@@H](C(=O)N(C)N(C)C#N)NC(=O)c1cc(nn1C)C(C)(C)C
OpenEye OEToolkits 2.0.6CC(C)CC(C(=O)N(C)N(C)C#N)NC(=O)c1cc(nn1C)C(C)(C)C
CACTVS 3.385CC(C)C[C@H](NC(=O)c1cc(nn1C)C(C)(C)C)C(=O)N(C)N(C)C#N
Name:3-tert-butyl-N-[(2S)-1-(2-cyano-1,2-dimethylhydrazinyl)-4-methyl-1-oxopentan-2-yl]-1-methyl-1H-pyrazole-5-carboxamide (non-preferred name)
ChEMBL: CHEMBL4217414
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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