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BioLiP

PDB CCD ID: DZD
Number of entries in BioLiP: 1
Chemical formula: C24 H33 N7 O11 P2
InChI: InChI=1S/C24H33N7O11P2/c25-21-18-23(28-10-27-21)31(11-29-18)24-20(34)19(33)17(42-24)9-41-44(38,39)12-43(36,37)40-8-15-6-30(7-16(15)32)5-13-2-1-3-14(4-13)22(26)35/h1-4,10-11,15-17,19-20,24,32-34H,5-9,12H2,(H2,26,35)(H,36,37)(H,38,39)(H2,25,27,28)/t15-,16+,17-,19-,20-,24-/m1/s1
InChIKey: IMHBNZNABRBOGP-YZOALNMRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(cc(c1)C(=O)N)CN2CC(C(C2)O)COP(=O)(CP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O
CACTVS 3.341NC(=O)c1cccc(CN2C[CH](O)[CH](CO[P](O)(=O)C[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C2)c1
OpenEye OEToolkits 1.5.0c1cc(cc(c1)C(=O)N)CN2C[C@@H]([C@H](C2)O)CO[P@@](=O)(C[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O
CACTVS 3.341NC(=O)c1cccc(CN2C[C@H](O)[C@@H](CO[P@@](O)(=O)C[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C2)c1
ACDLabs 10.04O=C(N)c1cc(ccc1)CN2CC(O)C(C2)COP(=O)(O)CP(=O)(O)OCC5OC(n4cnc3c(ncnc34)N)C(O)C5O
Name:5'-O-[(R)-{[(R)-{[(3R,4R)-1-(3-carbamoylbenzyl)-4-hydroxypyrrolidin-3-yl]methoxy}(hydroxy)phosphoryl]methyl}(hydroxy)phosphoryl]adenosine
ZINC: ZINC000058632707
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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