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BioLiP

PDB CCD ID: 6CG
Number of entries in BioLiP: 2
Chemical formula: C10 H14 N5 O7 P S
InChI: InChI=1S/C10H14N5O7PS/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(22-9)1-24-23(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKey: GPKODAQOVIGWBY-UUOKFMHZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC1=NC(=O)c2ncn([C@@H]3O[C@H](CS[P](O)(O)=O)[C@@H](O)[C@H]3O)c2N1
CACTVS 3.385NC1=NC(=O)c2ncn([CH]3O[CH](CS[P](O)(O)=O)[CH](O)[CH]3O)c2N1
OpenEye OEToolkits 2.0.4c1nc2c(n1C3C(C(C(O3)CSP(=O)(O)O)O)O)NC(=NC2=O)N
ACDLabs 12.01C=2(Nc1n(cnc1C(N=2)=O)C3C(C(C(CSP(O)(O)=O)O3)O)O)N
OpenEye OEToolkits 2.0.4c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CSP(=O)(O)O)O)O)NC(=NC2=O)N
Name:5'-S-phosphono-5'-thioguanosine;
TrpGMPS hydrolysis product
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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