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BioLiP

PDB CCD ID: KAG
Number of entries in BioLiP: 0
Chemical formula: C14 H20 N5 O8 P
InChI: InChI=1S/C14H20N5O8P/c1-7(2-3-20)16-14-17-12-11(13(22)18-14)15-6-19(12)10-4-8(21)9(27-10)5-26-28(23,24)25/h3,6-10,21H,2,4-5H2,1H3,(H2,23,24,25)(H2,16,17,18,22)/t7-,8-,9+,10+/m0/s1
InChIKey: LLZCTKFQBACUDS-AXTSPUMRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[C@@H](CC=O)NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3
CACTVS 3.341C[CH](CC=O)NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3
ACDLabs 10.04O=CCC(NC3=Nc1c(ncn1C2OC(C(O)C2)COP(=O)(O)O)C(=O)N3)C
OpenEye OEToolkits 1.5.0CC(CC=O)NC1=Nc2c(ncn2C3CC(C(O3)COP(=O)(O)O)O)C(=O)N1
OpenEye OEToolkits 1.5.0C[C@@H](CC=O)NC1=Nc2c(ncn2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)C(=O)N1
Name:2'-DEOXY-N-[(1S)-1-METHYL-3-OXOPROPYL]GUANOSINE 5'-PHOSPHATE
ZINC: ZINC000058650174
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)(download the PDF file).
  • 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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