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BioLiP

PDB CCD ID: GT3
Number of entries in BioLiP: 0
Chemical formula: C11 H16 N6 O4
InChI: InChI=1S/C11H16N6O4/c1-5(19)6(3-18)14-7(20)2-17-4-13-8-9(17)15-11(12)16-10(8)21/h4-6,18-19H,2-3H2,1H3,(H,14,20)(H3,12,15,16,21)/t5-,6-/m1/s1
InChIKey: ASZZNRVPFUUWEN-PHDIDXHHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C(CO)NC(=O)Cn1cnc2c1N=C(NC2=O)N)O
OpenEye OEToolkits 2.0.7C[C@H]([C@@H](CO)NC(=O)Cn1cnc2c1N=C(NC2=O)N)O
CACTVS 3.385C[CH](O)[CH](CO)NC(=O)Cn1cnc2C(=O)NC(=Nc12)N
CACTVS 3.385C[C@@H](O)[C@@H](CO)NC(=O)Cn1cnc2C(=O)NC(=Nc12)N
Name:2-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-N-[(2R,3R)-1,3-bis(oxidanyl)butan-2-yl]ethanamide
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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