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BioLiP

PDB CCD ID: JTO
Number of entries in BioLiP: 9
Chemical formula: C13 H12 N3 O5 P S
InChI: InChI=1S/C13H12N3O5PS/c17-13-12-11(15-6-16-13)10(5-14-12)23-9-4-2-1-3-8(9)21-7-22(18,19)20/h1-6,14H,7H2,(H,15,16,17)(H2,18,19,20)
InChIKey: VOAJLIGXNWIOPN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)OCP(=O)(O)O)Sc2c[nH]c3c2N=CNC3=O
CACTVS 3.385O[P](O)(=O)COc1ccccc1Sc2c[nH]c3C(=O)NC=Nc23
Name:[2-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)sulfanyl]phenoxy]methylphosphonic 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).
  • 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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