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BioLiP

PDB CCD ID: HGL
Number of entries in BioLiP: 0
Chemical formula: C9 H12 N6 O3
InChI: InChI=1S/C9H12N6O3/c10-4(8(17)18)1-2-15-3-12-5-6(15)13-9(11)14-7(5)16/h3-4H,1-2,10H2,(H,17,18)(H3,11,13,14,16)/t4-/m0/s1
InChIKey: GDUSYGWHRRYUNO-BYPYZUCNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341N[C@@H](CCn1cnc2C(=O)NC(=Nc12)N)C(O)=O
OpenEye OEToolkits 1.5.0c1nc2c(n1CCC(C(=O)O)N)N=C(NC2=O)N
OpenEye OEToolkits 1.5.0c1nc2c(n1CC[C@@H](C(=O)O)N)N=C(NC2=O)N
CACTVS 3.341N[CH](CCn1cnc2C(=O)NC(=Nc12)N)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCn1c2N=C(NC(=O)c2nc1)N
Name:(2S)-2-amino-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)butanoic acid
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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