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BioLiP Library

PDB CCD ID: A1H28
Number of entries in BioLiP: 1
Chemical formula: C17 H16 Cl N5 O5 S
InChI: InChI=1S/C17H16ClN5O5S/c18-9-2-1-7(3-8(9)17(26)27)29-4-10-12(24)13(25)16(28-10)23-6-22-11-14(19)20-5-21-15(11)23/h1-3,5-6,10,12-13,16,24-25H,4H2,(H,26,27)(H2,19,20,21)/t10-,12-,13-,16-/m1/s1
InChIKey: GDDRINPKJGQIPH-XNIJJKJLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1SC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)C(=O)O)Cl
OpenEye OEToolkits 2.0.7c1cc(c(cc1SCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)C(=O)O)Cl
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CSc4ccc(Cl)c(c4)C(O)=O)[CH](O)[CH]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSc4ccc(Cl)c(c4)C(O)=O)[C@@H](O)[C@H]3O
Name:5-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]-2-chloranyl-benzoic acid
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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