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BioLiP

PDB CCD ID: QBU
Number of entries in BioLiP: 3
Chemical formula: C21 H27 N5 O4
InChI: InChI=1S/C21H27N5O4/c27-11-15-17(28)18(29)21(30-15)26-13-25-16-19(23-12-24-20(16)26)22-10-6-2-5-9-14-7-3-1-4-8-14/h1,3-4,7-8,12-13,15,17-18,21,27-29H,2,5-6,9-11H2,(H,22,23,24)/t15-,17-,18-,21-/m1/s1
InChIKey: OWDHJJGXMJRIBB-QTQZEZTPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCCCCNc2c3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCCCCNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
CACTVS 3.385OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCCCCCc4ccccc4)ncnc23
CACTVS 3.385OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(NCCCCCc4ccccc4)ncnc23
ACDLabs 12.01OCC1OC(n2cnc3c(NCCCCCc4ccccc4)ncnc32)C(O)C1O
Name:N-(5-phenylpentyl)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).
  • 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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