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BioLiP

PDB CCD ID: ZR4
Number of entries in BioLiP: 3
Chemical formula: C17 H16 Cl F N4 O4
InChI: InChI=1S/C17H16ClFN4O4/c18-9-2-1-7(5-10(9)19)11(24)14-12(25)13(26)17(27-14)23-4-3-8-15(20)21-6-22-16(8)23/h1-6,11-14,17,24-26H,(H2,20,21,22)/t11-,12+,13-,14-,17-/m1/s1
InChIKey: GTCYWLXMJRCJNE-QFRSUPTLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(ccc12)[CH]3O[CH]([CH](O)[CH]3O)[CH](O)c4ccc(Cl)c(F)c4
ACDLabs 12.01Clc1ccc(cc1F)C(O)C1OC(n2ccc3c(N)ncnc32)C(O)C1O
OpenEye OEToolkits 2.0.7c1cc(c(cc1[C@H]([C@@H]2[C@H]([C@H]([C@@H](O2)n3ccc4c3ncnc4N)O)O)O)F)Cl
OpenEye OEToolkits 2.0.7c1cc(c(cc1C(C2C(C(C(O2)n3ccc4c3ncnc4N)O)O)O)F)Cl
CACTVS 3.385Nc1ncnc2n(ccc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)[C@H](O)c4ccc(Cl)c(F)c4
Name:7-[(5R)-5-C-(4-chloro-3-fluorophenyl)-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
ChEMBL: CHEMBL4441584
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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