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BioLiP

PDB CCD ID: T96
Number of entries in BioLiP: 3
Chemical formula: C17 H20 N6 O4
InChI: InChI=1S/C17H20N6O4/c18-10-3-1-9(2-4-10)5-19-15-12-16(21-7-20-15)23(8-22-12)17-14(26)13(25)11(6-24)27-17/h1-4,7-8,11,13-14,17,24-26H,5-6,18H2,(H,19,20,21)/t11-,13-,14-,17-/m1/s1
InChIKey: PMUVNAUPWLXPSA-LSCFUAHRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1CNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N
CACTVS 3.385Nc1ccc(CNc2ncnc3n(cnc23)[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc1
ACDLabs 12.01Nc1ccc(cc1)CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
CACTVS 3.385Nc1ccc(CNc2ncnc3n(cnc23)[CH]4O[CH](CO)[CH](O)[CH]4O)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1CNc2c3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O)N
Name:N-[(4-aminophenyl)methyl]adenosine
ChEMBL: CHEMBL259188
ZINC: ZINC000005161863
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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