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BioLiP

PDB CCD ID: U3O
Number of entries in BioLiP: 2
Chemical formula: C16 H11 Cl2 F3 O3 S
InChI: InChI=1S/C16H11Cl2F3O3S/c1-8(15(22)23)25-14-7-10(3-4-11(14)17)24-13-5-2-9(6-12(13)18)16(19,20)21/h2-8H,1H3,(H,22,23)/t8-/m1/s1
InChIKey: NFVBERYRRKUMCL-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C(=O)O)Sc1cc(ccc1Cl)Oc2ccc(cc2Cl)C(F)(F)F
CACTVS 3.385C[CH](Sc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1Cl)C(O)=O
CACTVS 3.385C[C@@H](Sc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1Cl)C(O)=O
OpenEye OEToolkits 2.0.7C[C@H](C(=O)O)Sc1cc(ccc1Cl)Oc2ccc(cc2Cl)C(F)(F)F
Name:(2~{R})-2-[2-chloranyl-5-[2-chloranyl-4-(trifluoromethyl)phenoxy]phenyl]sulfanylpropanoic acid
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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