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BioLiP

PDB CCD ID: QVV
Number of entries in BioLiP: 2
Chemical formula: C23 H25 N9 O5
InChI: InChI=1S/C23H25N9O5/c1-23(2,31-22(36)37-10-13-6-4-3-5-7-13)21-29-14(16(33)20(35)30-21)19(34)25-8-9-32-12-28-15-17(24)26-11-27-18(15)32/h3-7,11-12,33H,8-10H2,1-2H3,(H,25,34)(H,31,36)(H2,24,26,27)(H,29,30,35)
InChIKey: MEMCKKGWXCKHJK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC(C)(NC(OCc1ccccc1)=O)C2=NC(=C(C(N2)=O)O)C(NCCn4c3ncnc(c3nc4)N)=O
OpenEye OEToolkits 2.0.7CC(C)(C1=NC(=C(C(=O)N1)O)C(=O)NCCn2cnc3c2ncnc3N)NC(=O)OCc4ccccc4
CACTVS 3.385CC(C)(NC(=O)OCc1ccccc1)C2=NC(=C(O)C(=O)N2)C(=O)NCCn3cnc4c(N)ncnc34
Name:benzyl [2-(4-{[2-(6-amino-9H-purin-9-yl)ethyl]carbamoyl}-5-hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl]carbamate;
SJ000988248
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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