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BioLiP

PDB CCD ID: MDR
Number of entries in BioLiP: 6
Chemical formula: C11 H14 N4 O3
InChI: InChI=1S/C11H14N4O3/c1-6-10-11(13-4-12-6)15(5-14-10)9-2-7(17)8(3-16)18-9/h4-5,7-9,16-17H,2-3H2,1H3/t7-,8+,9+/m0/s1
InChIKey: SJXRKKYXNZWKDB-DJLDLDEBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO)O3
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3)CO)C
OpenEye OEToolkits 1.5.0Cc1c2c(ncn1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO)O
OpenEye OEToolkits 1.5.0Cc1c2c(ncn1)n(cn2)C3CC(C(O3)CO)O
CACTVS 3.341Cc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3
Name:9-(2-DEOXY-BETA-D-RIBOFURANOSYL)-6-METHYLPURINE
ChEMBL: CHEMBL1234254
DrugBank: DB03735
ZINC: ZINC000006069212
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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