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BioLiP

PDB CCD ID: TO1
Number of entries in BioLiP: 6
Chemical formula: C12 H13 N5 O4
InChI: InChI=1S/C12H13N5O4/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-20H,3H2,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1
InChIKey: XOKJUSAYZUAMGJ-WOUKDFQISA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cc(C#N)c12)[CH]3O[CH](CO)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cc(C#N)c12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
ACDLabs 12.01N#Cc2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N
OpenEye OEToolkits 1.7.2c1c(c2c(ncnc2n1C3C(C(C(O3)CO)O)O)N)C#N
OpenEye OEToolkits 1.7.2c1c(c2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C#N
Name:4-amino-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;
TOYOCAMYCIN
ChEMBL: CHEMBL99668
DrugBank: DB13916
ZINC: ZINC000004217594
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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