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BioLiP Library

PDB CCD ID: AFX
Number of entries in BioLiP: 4
Chemical formula: C11 H10 F N5 O3
InChI: InChI=1S/C11H10FN5O3/c12-5-4(1-18)8(19)9(20)7(5)17-3-16-6-10(13)14-2-15-11(6)17/h2-3,7,9,18,20H,1H2,(H2,13,14,15)/t7-,9+/m1/s1
InChIKey: DMGPQGOOCCLGOU-APPZFPTMSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01FC1=C(C(=O)C(O)C1n2c3ncnc(c3nc2)N)CO
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3[CH](O)C(=O)C(=C3F)CO
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(=O)C(=C3F)CO)O)N
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](C(=O)C(=C3F)CO)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[C@H]3[C@H](O)C(=O)C(=C3F)CO
Name:(4S,5S)-4-(6-amino-9H-purin-9-yl)-3-fluoro-5-hydroxy-2-(hydroxymethyl)cyclopent-2-en-1-one
ZINC: ZINC000066166914
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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