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BioLiP

PDB CCD ID: Q9W
Number of entries in BioLiP: 3
Chemical formula: C20 H25 N5 O4
InChI: InChI=1S/C20H25N5O4/c26-10-14-16(27)17(28)20(29-14)25-12-24-15-18(22-11-23-19(15)25)21-9-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,11-12,14,16-17,20,26-28H,4-5,8-10H2,(H,21,22,23)/t14-,16-,17-,20-/m1/s1
InChIKey: QNQVVNSRYWTXJV-WVSUBDOOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCCCCc4ccccc4)ncnc23
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCCCNc2c3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCCCNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
ACDLabs 12.01OCC1OC(n2cnc3c(NCCCCc4ccccc4)ncnc32)C(O)C1O
CACTVS 3.385OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(NCCCCc4ccccc4)ncnc23
Name:N-(4-phenylbutyl)adenosine
ChEMBL: CHEMBL2113406
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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