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BioLiP

PDB CCD ID: YHK
Number of entries in BioLiP: 6
Chemical formula: C13 H18 N5 O7 P
InChI: InChI=1S/C13H18N5O7P/c14-11-8-12(16-4-15-11)18(5-17-8)13-10(20)9(19)7(24-13)3-23-26(21,22)25-6-1-2-6/h4-7,9-10,13,19-20H,1-3H2,(H,21,22)(H2,14,15,16)/t7-,9-,10-,13-/m1/s1
InChIKey: FJCZQSQASCNEEZ-QYVSTXNMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC4CC4)O)O)N
ACDLabs 12.01O=P(O)(OC1CC1)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC4CC4)O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC4CC4)[CH](O)[CH]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC4CC4)[C@@H](O)[C@H]3O
Name:5'-O-[(R)-(cyclopropyloxy)(hydroxy)phosphoryl]adenosine
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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