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BioLiP

PDB CCD ID: TAA
Number of entries in BioLiP: 6
Chemical formula: C20 H21 Cl2 F3 N3 O8 P
InChI: InChI=1S/C20H21Cl2F3N3O8P/c21-17(22)18(30)27-15(9-29)16(12-3-7-14(8-4-12)28(32)33)36-37(34,35)10-11-1-5-13(6-2-11)26-19(31)20(23,24)25/h1-8,15-18,27,29-30H,9-10H2,(H,26,31)(H,34,35)/t15-,16-,18+/m1/s1
InChIKey: PXDSVFRUDNCBRZ-NUJGCVRESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C[P@](=O)(O)O[C@H](c2ccc(cc2)[N+](=O)[O-])[C@@H](CO)NC(C(Cl)Cl)O)NC(=O)C(F)(F)F
OpenEye OEToolkits 1.5.0c1cc(ccc1CP(=O)(O)OC(c2ccc(cc2)[N+](=O)[O-])C(CO)NC(C(Cl)Cl)O)NC(=O)C(F)(F)F
ACDLabs 10.04FC(F)(F)C(=O)Nc1ccc(cc1)CP(=O)(OC(c2ccc(cc2)[N+]([O-])=O)C(NC(O)C(Cl)Cl)CO)O
CACTVS 3.341OC[C@@H](N[C@@H](O)C(Cl)Cl)[C@H](O[P@](O)(=O)Cc1ccc(NC(=O)C(F)(F)F)cc1)c2ccc(cc2)[N+]([O-])=O
CACTVS 3.341OC[CH](N[CH](O)C(Cl)Cl)[CH](O[P](O)(=O)Cc1ccc(NC(=O)C(F)(F)F)cc1)c2ccc(cc2)[N+]([O-])=O
Name:[4-(2,2,2-TRIFLUORO-ACETYLAMINO)-BENZYL]-PHOSPHONIC ACID MONO-[2-(2,2-DICHLORO-1-HYDROXY-ETHYLAMINO)-3-HYDROXY-1-(4-NITRO-PHENYL)-PROPYL] ESTER
ZINC: ZINC000058638626
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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