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BioLiP

PDB CCD ID: US4
Number of entries in BioLiP: 0
Chemical formula: C21 H28 N7 O11 P
InChI: InChI=1S/C21H28N7O11P/c1-10-4-27(21(31)26-20(10)30)16-3-12(14(39-16)6-37-40(32,33)34)36-9-35-5-13-11(29)2-15(38-13)28-8-25-17-18(22)23-7-24-19(17)28/h4,7-8,11-16,29H,2-3,5-6,9H2,1H3,(H2,22,23,24)(H,26,30,31)(H2,32,33,34)/t11-,12-,13+,14+,15+,16+/m0/s1
InChIKey: KEPSJDYQWMTMPP-KPRKPIBOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=CN([C@H]2C[C@H](OCOC[C@H]3O[C@H](C[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O
ACDLabs 10.04O=C1C(=CN(C(=O)N1)C5OC(COP(=O)(O)O)C(OCOCC4OC(n3cnc2c(ncnc23)N)CC4O)C5)C
OpenEye OEToolkits 1.7.6CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)OCOC[C@@H]3[C@H](C[C@@H](O3)n4cnc5c4ncnc5N)O
CACTVS 3.385CC1=CN([CH]2C[CH](OCOC[CH]3O[CH](C[CH]3O)n4cnc5c(N)ncnc45)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O
OpenEye OEToolkits 1.7.6CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)OCOCC3C(CC(O3)n4cnc5c4ncnc5N)O
Name:[(2R,3S,5R)-3-({[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxytetrahydrofuran-2-yl]methoxy}methoxy)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate
ZINC: ZINC000058649563
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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