SEQ2FUN

BioLiP

PDB CCD ID: MRG
Number of entries in BioLiP: 0
Chemical formula: C13 H20 N5 O7 P S
InChI: InChI=1S/C13H20N5O7PS/c19-7-4-9(25-8(7)5-24-26(21,22)23)18-6-15-10-11(18)16-13(17-12(10)20)14-2-1-3-27/h6-9,19,27H,1-5H2,(H2,21,22,23)(H2,14,16,17,20)/t7-,8+,9+/m0/s1
InChIKey: WHYGVXCTIDHHFD-DJLDLDEBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N=C(NC2=O)NCCCS
CACTVS 3.341O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=Nc23)NCCCS
CACTVS 3.341O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=Nc23)NCCCS
OpenEye OEToolkits 1.5.0c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=C(NC2=O)NCCCS
ACDLabs 10.04O=C1c2ncn(c2N=C(NCCCS)N1)C3OC(C(O)C3)COP(=O)(O)O
Name:N2-(3-MERCAPTOPROPYL)-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
ZINC: ZINC000058649750
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).