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BioLiP

PDB CCD ID: ZD4
Number of entries in BioLiP: 1
Chemical formula: C10 H14 Cl N5 O10 P2
InChI: InChI=1S/C10H14ClN5O10P2/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H2,12,14,15)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1
InChIKey: POWNGKCXGCOKLX-UUOKFMHZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)Cl)N
CACTVS 3.385Nc1nc(Cl)nc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)nc(Cl)nc32)C(O)C1O
OpenEye OEToolkits 2.0.7c1nc2c(nc(nc2n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)Cl)N
CACTVS 3.385Nc1nc(Cl)nc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
Name:2-chloroadenosine 5'-(trihydrogen diphosphate)
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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