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BioLiP

PDB CCD ID: E2G
Number of entries in BioLiP: 0
Chemical formula: C15 H20 N6 O3
InChI: InChI=1S/C15H20N6O3/c1-9-19-20-13(8-18-15(24)14(16)23)21(9)12-6-4-3-5-11(12)7-17-10(2)22/h3-6,14,23H,7-8,16H2,1-2H3,(H,17,22)(H,18,24)/t14-/m1/s1
InChIKey: PQGQFFWWFJTNFO-CQSZACIVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)NCc1ccccc1n2c(C)nnc2CNC(=O)[C@H](N)O
CACTVS 3.385CC(=O)NCc1ccccc1n2c(C)nnc2CNC(=O)[CH](N)O
ACDLabs 12.01C(NC(C(N)O)=O)c1nnc(C)n1c2c(cccc2)CNC(C)=O
OpenEye OEToolkits 2.0.6Cc1nnc(n1c2ccccc2CNC(=O)C)CNC(=O)C(N)O
Name:(2R)-N-[(4-{2-[(acetylamino)methyl]phenyl}-5-methyl-4H-1,2,4-triazol-3-yl)methyl]-2-amino-2-hydroxyacetamide
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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