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BioLiP

PDB CCD ID: Z70
Number of entries in BioLiP: 2
Chemical formula: C7 H12 N4 O2
InChI: InChI=1S/C7H12N4O2/c8-5(6(12)13)2-1-4-3-10-7(9)11-4/h3,5H,1-2,8H2,(H,12,13)(H3,9,10,11)/t5-/m0/s1
InChIKey: FXIIKDXCDODGRI-YFKPBYRVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370N[C@@H](CCc1[nH]c(N)nc1)C(O)=O
ACDLabs 12.01O=C(O)C(N)CCc1cnc(N)n1
OpenEye OEToolkits 1.7.0c1c([nH]c(n1)N)CC[C@@H](C(=O)O)N
CACTVS 3.370N[CH](CCc1[nH]c(N)nc1)C(O)=O
OpenEye OEToolkits 1.7.0c1c([nH]c(n1)N)CCC(C(=O)O)N
Name:(2S)-2-amino-4-(2-amino-1H-imidazol-5-yl)butanoic acid;
2-aminohomohistidine
ChEMBL: CHEMBL1099168
ZINC: ZINC000049089469
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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