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BioLiP

PDB CCD ID: N6S
Number of entries in BioLiP: 2
Chemical formula: C19 H22 N5 O6 P
InChI: InChI=1S/C19H22N5O6P/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-15(25)16-13(29-19)8-28-31(26,27)30-16/h2-6,9-11,13,15-16,19,25H,7-8H2,1H3,(H,26,27)(H,20,21,23)/t11-,13-,15+,16-,19+/m0/s1
InChIKey: MKYZONTUKKUGCB-IQAYWSRLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(Cc1ccccc1)Nc2c3c(ncn2)n(cn3)C4C(C5C(O4)COP(=O)(O5)O)O
CACTVS 3.341C[CH](Cc1ccccc1)Nc2ncnc3n(cnc23)[CH]4O[CH]5CO[P](O)(=O)O[CH]5[CH]4O
OpenEye OEToolkits 1.5.0C[C@@H](Cc1ccccc1)Nc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]5[C@@H](O4)CO[P@@](=O)(O5)O)O
CACTVS 3.341C[C@@H](Cc1ccccc1)Nc2ncnc3n(cnc23)[C@@H]4O[C@H]5CO[P@@](O)(=O)O[C@@H]5[C@H]4O
ACDLabs 10.04O=P4(OCC5OC(n2c3ncnc(NC(C)Cc1ccccc1)c3nc2)C(O)C5O4)O
Name:(2S)-N6-(1-Methyl-2-phenylethyl)adenosine-3',5'-cyclic monophosphate;
(2S,4aS,6R,7R,7aR)-6-(6-{[(1S)-1-methyl-2-phenylethyl]amino}-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphi nine-2,7-diol 2-oxide
ZINC: ZINC000058660393
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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