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BioLiP

PDB CCD ID: 6FW
Number of entries in BioLiP: 4
Chemical formula: C16 H15 Cl N5 O7 P S
InChI: InChI=1S/C16H15ClN5O7PS/c17-6-1-3-7(4-2-6)31-16-19-9-12(20-15(18)21-13(9)24)22(16)14-10(23)11-8(28-14)5-27-30(25,26)29-11/h1-4,8,10-11,14,23H,5H2,(H,25,26)(H3,18,20,21,24)/t8-,10-,11-,14-/m1/s1
InChIKey: ZDJHIEHUVPCEDK-IDTAVKCVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc(ccc1Sc2nc3c(n2[C@H]4[C@@H]([C@H]5[C@H](O4)COP(=O)(O5)O)O)NC(=NC3=O)N)Cl
CACTVS 3.385NC1=NC(=O)c2nc(Sc3ccc(Cl)cc3)n([CH]4O[CH]5CO[P](O)(=O)O[CH]5[CH]4O)c2N1
ACDLabs 12.01C1(N=C(N)Nc2n(c(nc12)Sc3ccc(Cl)cc3)C5C(C4C(COP(=O)(O)O4)O5)O)=O
OpenEye OEToolkits 2.0.4c1cc(ccc1Sc2nc3c(n2C4C(C5C(O4)COP(=O)(O5)O)O)NC(=NC3=O)N)Cl
CACTVS 3.385NC1=NC(=O)c2nc(Sc3ccc(Cl)cc3)n([C@@H]4O[C@@H]5CO[P](O)(=O)O[C@H]5[C@H]4O)c2N1
Name:2-amino-8-[(4-chlorophenyl)sulfanyl]-9-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3,9-dihydro-6H-purin-6-one
ChEMBL: CHEMBL230446
ZINC: ZINC000028711406
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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