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BioLiP

PDB CCD ID: CPD
Number of entries in BioLiP: 4
Chemical formula: C28 H36 Cl2 F3 N6 O8 P
InChI: InChI=1S/C28H36Cl2F3N6O8P/c1-4-34-27(43)38(15-5-14-37(2)3)48(46,17-18-6-10-20(11-7-18)35-26(42)28(31,32)33)47-23(22(16-40)36-25(41)24(29)30)19-8-12-21(13-9-19)39(44)45/h6-13,22-24,40H,4-5,14-17H2,1-3H3,(H,34,43)(H,35,42)(H,36,41)/t22-,23+,48+/m1/s1
InChIKey: SITLNJAUKLVJOA-CTQJRONWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCNC(=O)N(CCCN(C)C)[P@](=O)(Cc1ccc(NC(=O)C(F)(F)F)cc1)O[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)c2ccc(cc2)[N+]([O-])=O
OpenEye OEToolkits 1.5.0CCNC(=O)N(CCCN(C)C)[P@](=O)(Cc1ccc(cc1)NC(=O)C(F)(F)F)O[C@@H](c2ccc(cc2)[N+](=O)[O-])[C@@H](CO)NC(=O)C(Cl)Cl
ACDLabs 10.04FC(F)(F)C(=O)Nc1ccc(cc1)CP(=O)(OC(c2ccc(cc2)[N+]([O-])=O)C(NC(=O)C(Cl)Cl)CO)N(C(=O)NCC)CCCN(C)C
OpenEye OEToolkits 1.5.0CCNC(=O)N(CCCN(C)C)P(=O)(Cc1ccc(cc1)NC(=O)C(F)(F)F)OC(c2ccc(cc2)[N+](=O)[O-])C(CO)NC(=O)C(Cl)Cl
CACTVS 3.341CCNC(=O)N(CCCN(C)C)[P](=O)(Cc1ccc(NC(=O)C(F)(F)F)cc1)O[CH]([CH](CO)NC(=O)C(Cl)Cl)c2ccc(cc2)[N+]([O-])=O
Name:[1-(3-DIMETHYLAMINO-PROPYL)-3-ETHYL-UREIDO]-[4-(2,2,2-TRIFLUORO-ACETYLAMINO)-BENZYL]PHOSPHINIC ACID-2-(2,2-DIHYDRO-ACETYLAMINO)-3-HYDROXY-1-(4-NITROPHENYL)-PROPYL ESTER
ZINC: ZINC000098208753
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)(download the PDF file).
  • 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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