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BioLiP Library

PDB CCD ID: PJK
Number of entries in BioLiP: 1
Chemical formula: C12 H11 Cl F3 N O2
InChI: InChI=1S/C12H11ClF3NO2/c13-10-2-1-8(5-9(10)12(14,15)16)17-4-3-7(6-17)11(18)19/h1-2,5,7H,3-4,6H2,(H,18,19)/t7-/m0/s1
InChIKey: XTYYFZCQCKEYKG-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1N2CCC(C2)C(=O)O)C(F)(F)F)Cl
CACTVS 3.385OC(=O)[CH]1CCN(C1)c2ccc(Cl)c(c2)C(F)(F)F
CACTVS 3.385OC(=O)[C@H]1CCN(C1)c2ccc(Cl)c(c2)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(c(cc1N2CC[C@@H](C2)C(=O)O)C(F)(F)F)Cl
Name:(3~{S})-1-[4-chloranyl-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
ChEMBL: CHEMBL4637220
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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