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BioLiP

PDB CCD ID: S96
Number of entries in BioLiP: 2
Chemical formula: C15 H18 N3 O13 P3 S
InChI: InChI=1S/C15H18N3O13P3S/c19-12-9(6-28-33(24,25)31-34(26,27)30-32(21,22)23)29-15(13(12)20)18-7-17-11-8(3-4-16-14(11)18)10-2-1-5-35-10/h1-5,7,9,12-13,15,19-20H,6H2,(H,24,25)(H,26,27)(H2,21,22,23)/t9-,12-,13-,15-/m1/s1
InChIKey: SAOUNFXHOUBCDP-QGMIFYJMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[C@@H]1[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[C@H]([C@@H]1O)n2cnc3c(ccnc23)c4sccc4
CACTVS 3.385O[CH]1[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[CH]([CH]1O)n2cnc3c(ccnc23)c4sccc4
OpenEye OEToolkits 2.0.7c1cc(sc1)c2ccnc3c2ncn3C4C(C(C(O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
OpenEye OEToolkits 2.0.7c1cc(sc1)c2ccnc3c2ncn3C4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1O)n1cnc2c(ccnc21)c1cccs1
Name:(7P)-3-{5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}-7-(thiophen-2-yl)-3H-imidazo[4,5-b]pyridine
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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