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BioLiP

PDB CCD ID: NEI
Number of entries in BioLiP: 2
Chemical formula: C12 H15 I N6 O4
InChI: InChI=1S/C12H15IN6O4/c1-2-15-10(22)7-5(20)6(21)11(23-7)19-3-16-4-8(14)17-12(13)18-9(4)19/h3,5-7,11,20-21H,2H2,1H3,(H,15,22)(H2,14,17,18)/t5-,6+,7-,11+/m0/s1
InChIKey: YEBHQRSEUJCFMN-QMWPFBOUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc(nc3N)I)O)O
OpenEye OEToolkits 1.5.0CCNC(=O)C1C(C(C(O1)n2cnc3c2nc(nc3N)I)O)O
ACDLabs 10.04Ic1nc(c2ncn(c2n1)C3OC(C(=O)NCC)C(O)C3O)N
CACTVS 3.341CCNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)nc(I)nc23
CACTVS 3.341CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(I)nc23
Name:(2S,3S,4R,5R)-5-(6-AMINO-2-IODO-9H-PURIN-9-YL)-N-ETHYL-3,4-DIHYDROXYTETRAHYDROFURAN-2-CARBOXAMIDE
ZINC: ZINC000016052106
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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