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BioLiP

PDB CCD ID: JVD
Number of entries in BioLiP: 1
Chemical formula: C12 H16 N4 O
InChI: InChI=1S/C12H16N4O/c1-7(2)8(3)13-12(17)9-4-5-10-11(6-9)15-16-14-10/h4-8H,1-3H3,(H,13,17)(H,14,15,16)/t8-/m1/s1
InChIKey: ONKYUGFAMPVNLE-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@H](C(C)C)NC(=O)c1ccc2c(c1)[nH]nn2
OpenEye OEToolkits 2.0.6CC(C)C(C)NC(=O)c1ccc2c(c1)[nH]nn2
CACTVS 3.385CC(C)[CH](C)NC(=O)c1ccc2nn[nH]c2c1
CACTVS 3.385CC(C)[C@@H](C)NC(=O)c1ccc2nn[nH]c2c1
ACDLabs 12.01c1cc2c(cc1C(NC(C)C(C)C)=O)nnn2
Name:N-[(2R)-3-methylbutan-2-yl]-1H-benzotriazole-6-carboxamide
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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