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BioLiP

PDB CCD ID: UA2
Number of entries in BioLiP: 7
Chemical formula: C11 H15 N5 O3
InChI: InChI=1S/C11H15N5O3/c12-11-8-6(14-3-15-11)4(1-13-8)7-10(19)9(18)5(2-17)16-7/h1,3,5,7,9-10,13,16-19H,2H2,(H2,12,14,15)/t5-,7+,9-,10+/m1/s1
InChIKey: AMFDITJFBUXZQN-KUBHLMPHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Nc1ncnc2c1[nH]cc2[C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O
ACDLabs 12.01OC3C(c2c1ncnc(N)c1nc2)NC(CO)C3O
CACTVS 3.370Nc1ncnc2c1[nH]cc2[CH]3N[CH](CO)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1c(c2c([nH]1)c(ncn2)N)C3C(C(C(N3)CO)O)O
OpenEye OEToolkits 1.7.6c1c(c2c([nH]1)c(ncn2)N)[C@H]3[C@@H]([C@@H]([C@H](N3)CO)O)O
Name:3,4-PYRROLIDINEDIOL,2-(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)-2S,3S,4R,5R
ChEMBL: CHEMBL1236524
DrugBank: DB11676
ZINC: ZINC000013492903
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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