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BioLiP Library

PDB CCD ID: 7C5
Number of entries in BioLiP: 4
Chemical formula: C17 H16 N10 O6
InChI: InChI=1S/C17H16N10O6/c18-11-7-13(22-3-21-11)27(4-23-7)15-10(29)9(28)6(33-15)2-32-16(31)5-1-20-12-8(24-5)14(30)26-17(19)25-12/h1,3-4,6,9-10,15,28-29H,2H2,(H2,18,21,22)(H3,19,20,25,26,30)/t6-,9-,10-,15-/m1/s1
InChIKey: INIBCQZJBGQGDM-NCEGKOTBSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01NC=4Nc5ncc(C(OCC3C(O)C(C(n2cnc1c2ncnc1N)O3)O)=O)nc5C(N=4)=O
OpenEye OEToolkits 2.0.6c1c(nc2c(n1)NC(=NC2=O)N)C(=O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O
CACTVS 3.385NC1=NC(=O)c2nc(cnc2N1)C(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45
CACTVS 3.385NC1=NC(=O)c2nc(cnc2N1)C(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45
OpenEye OEToolkits 2.0.6c1c(nc2c(n1)NC(=NC2=O)N)C(=O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O
Name:5'-O-(2-amino-4-oxo-1,4-dihydropteridine-6-carbonyl)adenosine
ZINC: ZINC000584905389
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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