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BioLiP

PDB CCD ID: 2T6
Number of entries in BioLiP: 4
Chemical formula: C12 H11 N2 O5 P S
InChI: InChI=1S/C12H11N2O5PS/c13-12(15)6-1-2-8(19-5-20(16,17)18)10-7(6)3-9-11(10)14-4-21-9/h1-2,4H,3,5H2,(H2,13,15)(H2,16,17,18)
InChIKey: APAVSBDDVLUPIF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(c-2c(c1C(=O)N)Cc3c2ncs3)OCP(=O)(O)O
ACDLabs 11.02O=P(O)(O)COc1c2c(c(C(=O)N)cc1)Cc3scnc23
CACTVS 3.352NC(=O)c1ccc(OC[P](O)(O)=O)c2c1Cc3scnc23
Name:{[(7-carbamoyl-8H-indeno[1,2-d][1,3]thiazol-4-yl)oxy]methyl}phosphonic acid
ChEMBL: CHEMBL589266
ZINC: ZINC000035017878
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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