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BioLiP

PDB CCD ID: F5J
Number of entries in BioLiP: 1
Chemical formula: C17 H18 N4 O4
InChI: InChI=1S/C17H18N4O4/c18-15-10-6-7-21(16(10)20-8-19-15)17-13(24)12(23)14(25-17)11(22)9-4-2-1-3-5-9/h1-8,11-14,17,22-24H,(H2,18,19,20)/t11-,12+,13-,14-,17-/m1/s1
InChIKey: WWOOWAHTEXIWBO-QFRSUPTLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)[C@H]([C@@H]2[C@H]([C@H]([C@@H](O2)n3ccc4c3ncnc4N)O)O)O
CACTVS 3.385Nc1ncnc2n(ccc12)[CH]3O[CH]([CH](O)[CH]3O)[CH](O)c4ccccc4
ACDLabs 12.01c2cc1c(ncnc1n2C4C(C(O)C(C(c3ccccc3)O)O4)O)N
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(C2C(C(C(O2)n3ccc4c3ncnc4N)O)O)O
CACTVS 3.385Nc1ncnc2n(ccc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)[C@H](O)c4ccccc4
Name:7-[(5R)-5-C-phenyl-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
ChEMBL: CHEMBL4168754
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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