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BioLiP

PDB CCD ID: 4UW
Number of entries in BioLiP: 3
Chemical formula: C20 H22 N5 O10 P
InChI: InChI=1S/C20H22N5O10P/c1-32-12-6-10(2-4-11(12)26)3-5-14(27)35-36(30,31)33-7-13-16(28)17(29)20(34-13)25-9-24-15-18(21)22-8-23-19(15)25/h2-3,5-6,8-9,13,16-17,20,28-29H,4,7H2,1H3,(H,30,31)(H2,21,22,23)/b5-3+/t13-,16-,17-,20-/m1/s1
InChIKey: DTAKVQMQJSRZPC-NLGGRGNSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2COC1=CC(=CCC1=O)/C=C/C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
ACDLabs 12.01n2c(c1ncn(c1nc2)C4OC(COP(=O)(OC([C@H]=CC3=CCC(=O)C(OC)=C3)=O)O)C(C4O)O)N
CACTVS 3.385COC1=CC(=CCC1=O)\C=C\C(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
OpenEye OEToolkits 1.9.2COC1=CC(=CCC1=O)C=CC(=O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
CACTVS 3.385COC1=CC(=CCC1=O)C=CC(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
Name:5'-O-[(R)-hydroxy{[(2E)-3-(5-methoxy-4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}phosphoryl]adenosine
ZINC: ZINC000584905116
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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