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BioLiP Library

PDB CCD ID: HD3
Number of entries in BioLiP: 2
Chemical formula: C11 H14 N4 O5
InChI: InChI=1S/C11H14N4O5/c12-11-13-8-4(9(19)14-11)1-2-15(8)10-7(18)6(17)5(3-16)20-10/h1-2,5-7,10,16-18H,3H2,(H3,12,13,14,19)/t5-,6-,7-,10-/m1/s1
InChIKey: JRYMOPZHXMVHTA-DAGMQNCNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cn(c2c1C(=O)NC(=N2)N)C3C(C(C(O3)CO)O)O
OpenEye OEToolkits 2.0.7c1cn(c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
CACTVS 3.385NC1=Nc2n(ccc2C(=O)N1)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
CACTVS 3.385NC1=Nc2n(ccc2C(=O)N1)[CH]3O[CH](CO)[CH](O)[CH]3O
Name:2-azanyl-7-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
ChEMBL: CHEMBL519587
ZINC: ZINC000005425329
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)(download the PDF file).
  • 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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