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BioLiP Library

PDB CCD ID: 4XF
Number of entries in BioLiP: 1
Chemical formula: C8 H13 N4 O
InChI: InChI=1S/C8H12N4O/c1-5(9)8(13)12-7-4-2-3-6(10)11-7/h2-5H,9H2,1H3,(H3,10,11,12,13)/p+1/t5-/m0/s1
InChIKey: LRIKRUHIPRIMEM-YFKPBYRVSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]([NH3+])C(=O)Nc1cccc(N)n1
ACDLabs 12.01CC([NH3+])C(=O)Nc1cccc(n1)N
OpenEye OEToolkits 1.9.2CC(C(=O)Nc1cccc(n1)N)[NH3+]
CACTVS 3.385C[C@H]([NH3+])C(=O)Nc1cccc(N)n1
OpenEye OEToolkits 1.9.2C[C@@H](C(=O)Nc1cccc(n1)N)[NH3+]
Name:(2S)-1-[(6-aminopyridin-2-yl)amino]-1-oxopropan-2-aminium
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)(download the PDF file).
  • 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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