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BioLiP

PDB CCD ID: 699
Number of entries in BioLiP: 4
Chemical formula: C22 H22 F3 N O5 S
InChI: InChI=1S/C22H22F3NO5S/c1-12(2)10-21(20(30)31)11-15(19(28)29)17(16-4-3-9-32-16)26(21)18(27)13-5-7-14(8-6-13)22(23,24)25/h3-9,12,15,17H,10-11H2,1-2H3,(H,28,29)(H,30,31)/t15-,17+,21-/m0/s1
InChIKey: ZNCZVHCYBGHCHA-XPIZARPCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C[C@]1(C[C@@H]([C@@H](N1C(=O)c2ccc(cc2)C(F)(F)F)c3cccs3)C(=O)O)C(=O)O
CACTVS 3.341CC(C)C[C]1(C[CH]([CH](N1C(=O)c2ccc(cc2)C(F)(F)F)c3sccc3)C(O)=O)C(O)=O
ACDLabs 10.04FC(F)(F)c1ccc(cc1)C(=O)N2C(C(=O)O)(CC(C(=O)O)C2c3sccc3)CC(C)C
OpenEye OEToolkits 1.5.0CC(C)CC1(CC(C(N1C(=O)c2ccc(cc2)C(F)(F)F)c3cccs3)C(=O)O)C(=O)O
CACTVS 3.341CC(C)C[C@]1(C[C@@H]([C@@H](N1C(=O)c2ccc(cc2)C(F)(F)F)c3sccc3)C(O)=O)C(O)=O
Name:(2S,4S,5R)-2-ISOBUTYL-5-(2-THIENYL)-1-[4-(TRIFLUOROMETHYL)BENZOYL]PYRROLIDINE-2,4-DICARBOXYLIC ACID
ChEMBL: CHEMBL180948
DrugBank: DB07200
ZINC: ZINC000016052233
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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