SEQ2FUN

BioLiP

PDB CCD ID: A1IFZ
Number of entries in BioLiP: 1
Chemical formula: C18 H21 Cl2 N2 O6 P S
InChI: InChI=1S/C18H21Cl2N2O6PS/c1-11(2)9-17(29(24,25)26)18(23)21-12-3-5-13(6-4-12)22-30(27,28)14-7-8-15(19)16(20)10-14/h3-8,10-11,17,22H,9H2,1-2H3,(H,21,23)(H2,24,25,26)/t17-/m1/s1
InChIKey: FQSZLJVYRJLSFT-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)Nc1ccc(cc1)NS(=O)(=O)c2ccc(c(c2)Cl)Cl)P(=O)(O)O
CACTVS 3.385CC(C)C[CH](C(=O)Nc1ccc(N[S](=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)[P](O)(O)=O
OpenEye OEToolkits 2.0.7CC(C)C[C@H](C(=O)Nc1ccc(cc1)NS(=O)(=O)c2ccc(c(c2)Cl)Cl)P(=O)(O)O
CACTVS 3.385CC(C)C[C@H](C(=O)Nc1ccc(N[S](=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)[P](O)(O)=O
Name:[(2~{R})-1-[[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]phosphonic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).