BioLiP

PDB

BioLiP

PDB CCD ID:

PJK

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1N2CCC(C2)C(=O)O)C(F)(F)F)Cl
CACTVS 3.385	OC(=O)[CH]1CCN(C1)c2ccc(Cl)c(c2)C(F)(F)F
CACTVS 3.385	OC(=O)[C@H]1CCN(C1)c2ccc(Cl)c(c2)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1cc(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, Lydia 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).