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BioLiP

PDB CCD ID: GX1
Number of entries in BioLiP: 0
Chemical formula: C12 H19 N6 O6 P S
InChI: InChI=1S/C12H19N6O6PS/c13-12-16-10-9(11(20)17-12)14-5-18(10)8-3-6(19)7(24-8)4-23-25(21,22)15-1-2-26/h5-8,19,26H,1-4H2,(H2,15,21,22)(H3,13,16,17,20)/t6-,7+,8+/m0/s1
InChIKey: VONCJIFEOZVCEV-XLPZGREQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)NCCS)O3
OpenEye OEToolkits 1.7.0c1nc2c(n1C3CC(C(O3)COP(=O)(NCCS)O)O)N=C(NC2=O)N
OpenEye OEToolkits 1.7.0c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(NCCS)O)O)N=C(NC2=O)N
ACDLabs 11.02O=P(O)(OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O)NCCS
CACTVS 3.352NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)NCCS)O3
Name:2'-deoxy-5'-O-{(S)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}guanosine
ZINC: ZINC000058650725
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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