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BioLiP

PDB CCD ID: 574
Number of entries in BioLiP: 0
Chemical formula: C18 H22 B N6 O8 P
InChI: InChI=1S/C18H22BN6O7P/c20-5-11(26)9-3-1-2-4-10(9)19-31-14-12(6-29-33(27)28)30-18(15(14)32-19)25-8-24-13-16(21)22-7-23-17(13)25/h1-4,7-8,11-12,14-15,18,26-28H,5-6,20H2,(H2,21,22,23)/t11-,12-,14-,15-,18-/m1/s1
InChIKey: ZBTZRXPTMKSTOB-AJKMGBEJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6B1(OC2C(OC(C2O1)n3cnc4c3ncnc4N)COP(=O)(O)O)c5ccccc5C(CN)O
OpenEye OEToolkits 1.7.6B1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)n3cnc4c3ncnc4N)COP(=O)(O)O)c5ccccc5[C@@H](CN)O
CACTVS 3.370NC[CH](O)c1ccccc1B2O[CH]3[CH](CO[P](O)(O)=O)O[CH]([CH]3O2)n4cnc5c(N)ncnc45
ACDLabs 12.01O1B(OC4C1C(OC4n2c3ncnc(N)c3nc2)COP(O)O)c5ccccc5C(O)CN
CACTVS 3.370NC[C@@H](O)c1ccccc1B2O[C@@H]3[C@@H](CO[P](O)(O)=O)O[C@H]([C@@H]3O2)n4cnc5c(N)ncnc45
Name:[(3aS,4R,6R,6aR)-2-{2-[(1S)-2-amino-1-hydroxyethyl]phenyl}-6-(6-amino-9H-purin-9-yl)tetrahydrofuro[3,4-d][1,3,2]dioxaborol-4-yl]methyl dihydrogen phosphite
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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