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BioLiP

PDB CCD ID: TI8
Number of entries in BioLiP: 2
Chemical formula: C22 H25 Cl N6 O5
InChI: InChI=1S/C22H25ClN6O5/c1-2-15(30)33-9-3-4-14-17(31)18(32)21(34-14)29-20-16(19(24)26-11-27-20)28-22(29)25-10-12-5-7-13(23)8-6-12/h2,5-8,11,14,17-18,21,31-32H,1,3-4,9-10H2,(H,25,28)(H2,24,26,27)/t14-,17-,18-,21-/m1/s1
InChIKey: XOSUZIPWVSJZRF-HAXDFEGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C=CC(=O)OCCCC1C(C(C(O1)n2c3c(c(ncn3)N)nc2NCc4ccc(cc4)Cl)O)O
CACTVS 3.385Nc1ncnc2n([C@@H]3O[C@H](CCCOC(=O)C=C)[C@@H](O)[C@H]3O)c(NCc4ccc(Cl)cc4)nc12
OpenEye OEToolkits 2.0.6C=CC(=O)OCCC[C@@H]1[C@H]([C@H]([C@@H](O1)n2c3c(c(ncn3)N)nc2NCc4ccc(cc4)Cl)O)O
CACTVS 3.385Nc1ncnc2n([CH]3O[CH](CCCOC(=O)C=C)[CH](O)[CH]3O)c(NCc4ccc(Cl)cc4)nc12
Name:3-[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[(4-chlorophenyl)methylamino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]propyl prop-2-enoate
ChEMBL: CHEMBL4583945
ZINC: ZINC000584905767
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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