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BioLiP

PDB CCD ID: OGX
Number of entries in BioLiP: 0
Chemical formula: C12 H19 N6 O7 P S
InChI: InChI=1S/C12H19N6O7PS/c13-11-16-9-8(10(20)17-11)15-12(21)18(9)7-3-5(19)6(25-7)4-24-26(22,23)14-1-2-27/h5-7,19,27H,1-4H2,(H,15,21)(H2,14,22,23)(H3,13,16,17,20)/t5-,6+,7+/m0/s1
InChIKey: QTNBODRGZGXUEH-RRKCRQDMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352NC1=NC2=C(NC(=O)N2[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)NCCS)O3)C(=O)N1
OpenEye OEToolkits 1.7.0C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)CO[P@](=O)(NCCS)O)O
CACTVS 3.352NC1=NC2=C(NC(=O)N2[CH]3C[CH](O)[CH](CO[P](O)(=O)NCCS)O3)C(=O)N1
OpenEye OEToolkits 1.7.0C1C(C(OC1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(NCCS)O)O
ACDLabs 11.02O=P(O)(OCC3OC(N2C(=O)NC1=C2N=C(N)NC1=O)CC3O)NCCS
Name:2'-deoxy-5'-O-{(S)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}-8-oxoguanosine
ZINC: ZINC000058649475
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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