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BioLiP

PDB CCD ID: 9DI
Number of entries in BioLiP: 3
Chemical formula: C11 H13 N3 O5
InChI: InChI=1S/C11H13N3O5/c15-2-5-8(16)9(17)10(19-5)4-1-12-7-6(4)13-3-14-11(7)18/h1,3,5,8-10,12,15-17H,2H2,(H,13,14,18)/t5-,8-,9-,10+/m1/s1
InChIKey: WKDMPDYUJKSXBW-KBHCAIDQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC[CH]1O[CH]([CH](O)[CH]1O)c2c[nH]c3C(=O)NC=Nc23
OpenEye OEToolkits 1.5.0c1c(c2c([nH]1)C(=O)NC=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
ACDLabs 10.04O=C1NC=Nc2c1ncc2C3OC(CO)C(O)C3O
OpenEye OEToolkits 1.5.0c1c(c2c([nH]1)C(=O)NC=N2)C3C(C(C(O3)CO)O)O
CACTVS 3.341OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c2c[nH]c3C(=O)NC=Nc23
Name:9-DEAZAINOSINE
DrugBank: DB02796
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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