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BioLiP

PDB CCD ID: PAX
Number of entries in BioLiP: 2
Chemical formula: C20 H27 N7 O20 P4
InChI: InChI=1S/C20H29N7O20P4/c1-8-3-26(20(30)25-18(8)29)12-2-9(10(43-12)4-41-48(31,32)33)45-51(39,40)47-50(37,38)42-5-11-15(46-49(34,35)36)14(28)19(44-11)27-7-24-13-16(21)22-6-23-17(13)27/h3,6-7,9-12,14-15,19,28H,2,4-5H2,1H3,(H,37,38)(H,39,40)(H2,21,22,23)(H,25,29,30)(H2,31,32,33)(H2,34,35,36)/p-2/t9-,10+,11+,12+,14+,15+,19+/m0/s1
InChIKey: DQGQNMNTNSHMMC-SLFMBYJQSA-L
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)OP(=O)([O-])OP(=O)([O-])OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)OP(=O)(O)O
CACTVS 3.341CC1=CN([CH]2C[CH](O[P]([O-])(=O)O[P]([O-])(=O)OC[CH]3O[CH]([CH](O)[CH]3O[P](O)(O)=O)n4cnc5c(N)ncnc45)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)OP(=O)(O)O
CACTVS 3.341CC1=CN([C@H]2C[C@H](O[P]([O-])(=O)O[P]([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O[P](O)(O)=O)n4cnc5c(N)ncnc45)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O
Name:5'-PHOSPHOTHYMIDINE (3'-5')-PYROPHOSPHATE ADENOSINE 3'-PHOSPHATE
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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