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BioLiP

PDB CCD ID: TAI
Number of entries in BioLiP: 3
Chemical formula: C19 H24 N6 O4
InChI: InChI=1S/C19H24N6O4/c20-12-5-3-11(4-6-12)2-1-7-21-17-14-18(23-9-22-17)25(10-24-14)19-16(28)15(27)13(8-26)29-19/h3-6,9-10,13,15-16,19,26-28H,1-2,7-8,20H2,(H,21,22,23)/t13-,15-,16-,19-/m1/s1
InChIKey: ZGGQXDUSBXMHFX-NVQRDWNXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1CCCNc2c3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O)N
CACTVS 3.385Nc1ccc(CCCNc2ncnc3n(cnc23)[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc1
ACDLabs 12.01Nc1ccc(cc1)CCCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
OpenEye OEToolkits 2.0.7c1cc(ccc1CCCNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N
CACTVS 3.385Nc1ccc(CCCNc2ncnc3n(cnc23)[CH]4O[CH](CO)[CH](O)[CH]4O)cc1
Name:N-[3-(4-aminophenyl)propyl]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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