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BioLiP

PDB CCD ID: 6O3
Number of entries in BioLiP: 2
Chemical formula: C14 H13 N2 O3 P S
InChI: InChI=1S/C14H13N2O3PS/c1-9-2-4-10(5-3-9)13-12(7-20(17,18)19)11-6-15-8-16-14(11)21-13/h2-6,8H,7H2,1H3,(H2,17,18,19)
InChIKey: YOCFRXSVLBRCJU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(cc1)c2sc3ncncc3c2C[P](O)(O)=O
OpenEye OEToolkits 2.0.4Cc1ccc(cc1)c2c(c3cncnc3s2)CP(=O)(O)O
ACDLabs 12.01O=P(Cc2c1c(ncnc1)sc2c3ccc(C)cc3)(O)O
Name:{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-5-yl]methyl}phosphonic acid
ChEMBL: CHEMBL4093973
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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