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BioLiP

PDB CCD ID: 1UQ
Number of entries in BioLiP: 2
Chemical formula: C10 H14 N O5 P S
InChI: InChI=1S/C10H14NO5PS/c1-11(13)9(12)7-18-10(17(14,15)16)8-5-3-2-4-6-8/h2-6,10,13H,7H2,1H3,(H2,14,15,16)/t10-/m0/s1
InChIKey: IWQBQVIYTMIQRL-JTQLQIEISA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CN(O)C(=O)CS[C@@H](c1ccccc1)[P](O)(O)=O
OpenEye OEToolkits 1.7.6CN(C(=O)CS[C@@H](c1ccccc1)P(=O)(O)O)O
OpenEye OEToolkits 1.7.6CN(C(=O)CSC(c1ccccc1)P(=O)(O)O)O
CACTVS 3.370CN(O)C(=O)CS[CH](c1ccccc1)[P](O)(O)=O
ACDLabs 12.01O=P(O)(O)C(SCC(=O)N(O)C)c1ccccc1
Name:[(S)-({2-[hydroxy(methyl)amino]-2-oxoethyl}sulfanyl)(phenyl)methyl]phosphonic acid
ChEMBL: CHEMBL2431003
ZINC: ZINC000096284888
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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