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BioLiP

PDB CCD ID: SL3
Number of entries in BioLiP: 0
Chemical formula: C19 H28 N6 O11 P2
InChI: InChI=1S/C19H28N6O11P2/c1-18(2)6-10(19(3,4)25(18)27)17(26)35-11-5-13(24-9-23-14-15(20)21-8-22-16(14)24)34-12(11)7-33-38(31,32)36-37(28,29)30/h6,8-9,11-13,27H,5,7H2,1-4H3,(H,31,32)(H2,20,21,22)(H2,28,29,30)/t11-,12+,13+/m0/s1
InChIKey: FRRWKBVVFMOZOW-YNEHKIRRSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC4OC(n2cnc1c(ncnc12)N)CC4OC(=O)C3=CC(N(O)C3(C)C)(C)C
OpenEye OEToolkits 1.5.0CC1(C=C(C(N1O)(C)C)C(=O)OC2CC(OC2COP(=O)(O)OP(=O)(O)O)n3cnc4c3ncnc4N)C
OpenEye OEToolkits 1.5.0CC1(C=C(C(N1O)(C)C)C(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P@@](=O)(O)OP(=O)(O)O)n3cnc4c3ncnc4N)C
CACTVS 3.341CC1(C)C=C(C(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P@](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34)C(C)(C)N1O
CACTVS 3.341CC1(C)C=C(C(=O)O[CH]2C[CH](O[CH]2CO[P](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34)C(C)(C)N1O
Name:2'-DEOXY-3'-O-(2,2,5,5-TETRAMETHYL-1-OXYL-PYRROLIN-3-YL) ADENOSINE 5'-DIPHOSPHATE
ZINC: ZINC000058661149
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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