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BioLiP

PDB CCD ID: C0A
Number of entries in BioLiP: 2
Chemical formula: C12 H16 Br F2 N2 O6 P S
InChI: InChI=1S/C12H16BrF2N2O6PS/c1-16-11(18)10(17-25(2,22)23)6-7-3-4-8(9(13)5-7)12(14,15)24(19,20)21/h3-5,10,17H,6H2,1-2H3,(H,16,18)(H2,19,20,21)/t10-/m0/s1
InChIKey: GNQQLTLSVIWPPQ-JTQLQIEISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)[CH](Cc1ccc(c(Br)c1)C(F)(F)[P](O)(O)=O)N[S](C)(=O)=O
OpenEye OEToolkits 1.9.2CNC(=O)[C@H](Cc1ccc(c(c1)Br)C(F)(F)P(=O)(O)O)NS(=O)(=O)C
CACTVS 3.385CNC(=O)[C@H](Cc1ccc(c(Br)c1)C(F)(F)[P](O)(O)=O)N[S](C)(=O)=O
ACDLabs 12.01Brc1cc(ccc1C(F)(F)P(=O)(O)O)CC(C(=O)NC)NS(=O)(=O)C
OpenEye OEToolkits 1.9.2CNC(=O)C(Cc1ccc(c(c1)Br)C(F)(F)P(=O)(O)O)NS(=O)(=O)C
Name:3-bromo-4-[difluoro(phosphono)methyl]-N-methyl-Nalpha-(methylsulfonyl)-L-phenylalaninamide
ZINC: ZINC000200599630
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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