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BioLiP

PDB CCD ID: 1DA
Number of entries in BioLiP: 15
Chemical formula: C11 H14 N4 O4
InChI: InChI=1S/C11H14N4O4/c12-5-1-2-13-10-7(5)14-4-15(10)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8-,9-,11-/m1/s1
InChIKey: NVUDDRWKCUAERS-PNHWDRBUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Nc1ccnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
ACDLabs 10.04n2c1c(N)ccnc1n(c2)C3OC(C(O)C3O)CO
OpenEye OEToolkits 1.5.0c1cnc2c(c1N)ncn2C3C(C(C(O3)CO)O)O
OpenEye OEToolkits 1.5.0c1cnc2c(c1N)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
CACTVS 3.341Nc1ccnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
Name:1-DEAZA-ADENOSINE
ChEMBL: CHEMBL115824
DrugBank: DB04218
ZINC: ZINC000003814313
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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