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BioLiP

PDB CCD ID: HA1
Number of entries in BioLiP: 1
Chemical formula: C10 H14 F2 N5 O4 P
InChI: InChI=1S/C10H14F2N5O4P/c11-10(12,22(19,20)21)3-1-2-4-17-5-14-6-7(17)15-9(13)16-8(6)18/h5H,1-4H2,(H2,19,20,21)(H3,13,15,16,18)
InChIKey: JANQQPWTLXUSCD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc2c(n1CCCCC(F)(F)P(=O)(O)O)N=C(NC2=O)N
CACTVS 3.341NC1=Nc2n(CCCCC(F)(F)[P](O)(O)=O)cnc2C(=O)N1
ACDLabs 10.04FC(F)(P(=O)(O)O)CCCCn1c2N=C(NC(=O)c2nc1)N
Name:9-(5,5-DIFLUORO-5-PHOSPHONOPENTYL)GUANINE
ChEMBL: CHEMBL236708
DrugBank: DB04260
ZINC: ZINC000003799963
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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