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BioLiP

PDB CCD ID: XNF
Number of entries in BioLiP: 1
Chemical formula: C24 H32 N4 O10 P2 S2
InChI: InChI=1S/C24H32N4O10P2S2/c1-35-39(29,36-2)23(27-19-9-13-21(14-10-19)41(25,31)32)17-5-7-18(8-6-17)24(40(30,37-3)38-4)28-20-11-15-22(16-12-20)42(26,33)34/h5-16,23-24,27-28H,1-4H3,(H2,25,31,32)(H2,26,33,34)/t23-,24+
InChIKey: WAFYATGDBDLIRD-PSWAGMNNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CO[P](=O)(OC)[C@H](Nc1ccc(cc1)[S](N)(=O)=O)c2ccc(cc2)[C@@H](Nc3ccc(cc3)[S](N)(=O)=O)[P](=O)(OC)OC
OpenEye OEToolkits 2.0.7COP(=O)(C(c1ccc(cc1)C(Nc2ccc(cc2)S(=O)(=O)N)P(=O)(OC)OC)Nc3ccc(cc3)S(=O)(=O)N)OC
OpenEye OEToolkits 2.0.7COP(=O)([C@@H](c1ccc(cc1)[C@@H](Nc2ccc(cc2)S(=O)(=O)N)P(=O)(OC)OC)Nc3ccc(cc3)S(=O)(=O)N)OC
CACTVS 3.385CO[P](=O)(OC)[CH](Nc1ccc(cc1)[S](N)(=O)=O)c2ccc(cc2)[CH](Nc3ccc(cc3)[S](N)(=O)=O)[P](=O)(OC)OC
Name:4-[[(~{S})-dimethoxyphosphoryl-[4-[(~{S})-dimethoxyphosphoryl-[(4-sulfamoylphenyl)amino]methyl]phenyl]methyl]amino]benzenesulfonamide
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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