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BioLiP

PDB CCD ID: 5SI
Number of entries in BioLiP: 2
Chemical formula: C15 H20 N O12 P3 S
InChI: InChI=1S/C15H20NO12P3S/c1-9-2-3-11-10(6-9)4-5-16(15(11)32)14-7-12(17)13(26-14)8-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-6,12-14,17H,7-8H2,1H3,(H,21,22)(H,23,24)(H2,18,19,20)/t12-,13+,14+/m0/s1
InChIKey: HHAKTXADNAZKDV-BFHYXJOUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1ccc2c(c1)C=CN(C2=S)[C@H]3C[C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(N2C(=S)c1c(cc(cc1)C)C=C2)CC3O
OpenEye OEToolkits 1.7.2Cc1ccc2c(c1)C=CN(C2=S)C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
CACTVS 3.370Cc1ccc2C(=S)N(C=Cc2c1)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
CACTVS 3.370Cc1ccc2C(=S)N(C=Cc2c1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
Name:2-{2-deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-6-methylisoquinoline-1(2H)-thione
ZINC: ZINC000098208525
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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