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BioLiP

PDB CCD ID: XPB
Number of entries in BioLiP: 0
Chemical formula: C19 H23 N6 O8 P
InChI: InChI=1S/C19H23N6O8P/c20-19-23-17-16(18(24-19)31-6-2-4-12(26)11-3-1-5-21-8-11)22-10-25(17)15-7-13(27)14(33-15)9-32-34(28,29)30/h1,3,5,8,10,13-15,27H,2,4,6-7,9H2,(H2,20,23,24)(H2,28,29,30)/t13-,14+,15+/m0/s1
InChIKey: YYZAHCOFAHEYAN-RRFJBIMHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cnc1)C(=O)CCCOc2c3c(nc(n2)N)n(cn3)C4CC(C(O4)COP(=O)(O)O)O
ACDLabs 12.01O=P(O)(O)OCC4OC(n3cnc2c3nc(nc2OCCCC(=O)c1cccnc1)N)CC4O
CACTVS 3.385Nc1nc(OCCCC(=O)c2cccnc2)c3ncn([C@H]4C[C@H](O)[C@@H](CO[P](O)(O)=O)O4)c3n1
OpenEye OEToolkits 1.7.6c1cc(cnc1)C(=O)CCCOc2c3c(nc(n2)N)n(cn3)[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O
CACTVS 3.385Nc1nc(OCCCC(=O)c2cccnc2)c3ncn([CH]4C[CH](O)[CH](CO[P](O)(O)=O)O4)c3n1
Name:O6-[4-oxo-4-(3-pyridyl)butyl]-2'-deoxyguanosine-5'-monophosphate
ZINC: ZINC000098209614
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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