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BioLiP Library

PDB CCD ID: AV2
Number of entries in BioLiP: 2
Chemical formula: C10 H14 N5 O12 P2 V
InChI: InChI=1S/C10H13N5O10P2.H2O.O.V/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;;;/h2-4,6-7,10H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);1H2;;/q-2;;;+3/p-1/t4-,6-,7-,10-;;;/m1.../s1
InChIKey: PCCLXHWRDHBBRF-MSQVLRTGSA-M
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.5c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O[V](=O)(O4)O)N
OpenEye OEToolkits 1.7.5c1nc(c2c(n1)n(cn2)C3C4C(C(O3)COP(=O)(O)OP(=O)(O)O)O[V](=O)(O4)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@H]4O[V](O)(=O)O[C@@H]34
ACDLabs 10.04O=[V]1(OC2C(OC(C2O1)COP(=O)(O)OP(=O)(O)O)n3c4ncnc(N)c4nc3)O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH]4O[V](O)(=O)O[CH]34
Name:ADENOSINE-5'-DIPHOSPHATE-2',3'-VANADATE
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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