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BioLiP Library

PDB CCD ID: 4UU
Number of entries in BioLiP: 1
Chemical formula: C19 H20 N5 O9 P
InChI: InChI=1S/C19H20N5O9P/c20-17-14-18(22-8-21-17)24(9-23-14)19-16(28)15(27)12(32-19)7-31-34(29,30)33-13(26)6-3-10-1-4-11(25)5-2-10/h1-4,6,8-9,12,15-16,19,27-28H,5,7H2,(H,29,30)(H2,20,21,22)/b6-3+/t12-,15-,16-,19-/m1/s1
InChIKey: LAVNRUWSPLMSNH-PFQVGCJCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)/C=C/C4=CCC(=O)C=C4)O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC(=O)C=CC4=CCC(=O)C=C4)[CH](O)[CH]3O
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC(=O)C=CC4=CCC(=O)C=C4)O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC(=O)/C=C/C4=CCC(=O)C=C4)[C@@H](O)[C@H]3O
ACDLabs 12.01c4nc3n(C2C(C(C(COP(OC(=O)[C@H]=CC1=CCC(C=C1)=O)(O)=O)O2)O)O)cnc3c(n4)N
Name:5'-O-[(R)-hydroxy{[(2E)-3-(4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}phosphoryl]adenosine
ZINC: ZINC000584905135
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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