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BioLiP

PDB CCD ID: 3AH
Number of entries in BioLiP: 0
Chemical formula: C8 H11 N7 O2
InChI: InChI=1S/C8H11N7O2/c9-5(6(16)17)1-4-2-15(3-11-4)8-12-7(10)13-14-8/h2-3,5H,1,9H2,(H,16,17)(H3,10,12,13,14)/t5-/m0/s1
InChIKey: ATVJZXZPVGVZKA-YFKPBYRVSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)Cc2ncn(c1nc(nn1)N)c2
CACTVS 3.341N[C@@H](Cc1cn(cn1)c2[nH]nc(N)n2)C(O)=O
OpenEye OEToolkits 1.5.0c1c(ncn1c2[nH]nc(n2)N)C[C@@H](C(=O)O)N
CACTVS 3.341N[CH](Cc1cn(cn1)c2[nH]nc(N)n2)C(O)=O
OpenEye OEToolkits 1.5.0c1c(ncn1c2[nH]nc(n2)N)CC(C(=O)O)N
Name:[HISTIDIN-1-YL-4H-[1,2,4]TRIAZOL-5-YL]-AMINE
ZINC: ZINC000006382824
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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