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BioLiP

PDB CCD ID: NEC
Number of entries in BioLiP: 10
Chemical formula: C12 H16 N6 O4
InChI: InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
InChIKey: JADDQZYHOWSFJD-FLNNQWSLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
OpenEye OEToolkits 1.5.0CCNC(=O)C1C(C(C(O1)n2cnc3c2ncnc3N)O)O
ACDLabs 10.04O=C(NCC)C3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341CCNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
Name:N-ETHYL-5'-CARBOXAMIDO ADENOSINE
ChEMBL: CHEMBL464859
ZINC: ZINC000003995401
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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