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BioLiP

PDB CCD ID: APK
Number of entries in BioLiP: 0
Chemical formula: C16 H26 N7 O7 P
InChI: InChI=1S/C16H26N7O7P/c17-9(5-24)3-1-2-4-22-31(27,28)29-6-10-12(25)13(26)16(30-10)23-8-21-11-14(18)19-7-20-15(11)23/h5,7-10,12-13,16,25-26H,1-4,6,17H2,(H2,18,19,20)(H2,22,27,28)/t9-,10+,12+,13+,16+/m0/s1
InChIKey: JVYVZNSNEJRNON-UOYPZJKHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(NCCCC[C@@H](C=O)N)O)O)O)N
CACTVS 3.341N[CH](CCCCN[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C=O
CACTVS 3.341N[C@@H](CCCCN[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(NCCCCC(C=O)N)O)O)O)N
ACDLabs 10.04O=CC(N)CCCCNP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
Name:5'-O-[(S)-{[(5S)-5-AMINO-6-OXOHEXYL]AMINO}(HYDROXY)PHOSPHORYL]ADENOSINE
ZINC: ZINC000058655693
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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