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BioLiP

PDB CCD ID: 331
Number of entries in BioLiP: 2
Chemical formula: C27 H36 F2 N2 O4
InChI: InChI=1S/C27H36F2N2O4/c1-4-6-7-8-9-17-31(26(34)30-24-15-12-21(28)19-23(24)29)18-16-20-10-13-22(14-11-20)35-27(3,5-2)25(32)33/h10-15,19H,4-9,16-18H2,1-3H3,(H,30,34)(H,32,33)/t27-/m0/s1
InChIKey: VGSJXSLGVQINOL-MHZLTWQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCN(CCc1ccc(cc1)OC(C)(CC)C(=O)O)C(=O)Nc2ccc(cc2F)F
CACTVS 3.341CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(O)=O)cc1)C(=O)Nc2ccc(F)cc2F
OpenEye OEToolkits 1.5.0CCCCCCCN(CCc1ccc(cc1)O[C@@](C)(CC)C(=O)O)C(=O)Nc2ccc(cc2F)F
CACTVS 3.341CCCCCCCN(CCc1ccc(O[C](C)(CC)C(O)=O)cc1)C(=O)Nc2ccc(F)cc2F
ACDLabs 10.04Fc1ccc(c(F)c1)NC(=O)N(CCCCCCC)CCc2ccc(OC(C(=O)O)(CC)C)cc2
Name:(2S)-2-(4-[2-(3-[2,4-DIFLUOROPHENYL]-1-HEPTYLUREIDO)ETHYL]PHENOXY)-2-METHYLBUTYRIC ACID;
GW2331
ChEMBL: CHEMBL248906
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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