BioLiP

PDB

BioLiP

PDB CCD ID:

97A

Number of entries in BioLiP:

Chemical formula:

C14 H13 F3 N2 O2

InChI:

InChI=1S/C14H13F3N2O2/c1-2-11-12(20)6-13(21)19(11)9-4-3-8(7-18)10(5-9)14(15,16)17/h3-5,11-12,20H,2,6H2,1H3/t11-,12-/m0/s1

InChIKey:

LJQBTMVNFWIQQC-RYUDHWBXSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C1(CC(N(C1CC)c2ccc(C#N)c(C(F)(F)F)c2)=O)O
CACTVS 3.385	CC[C@H]1[C@@H](O)CC(=O)N1c2ccc(C#N)c(c2)C(F)(F)F
OpenEye OEToolkits 2.0.6	CC[C@H]1[C@H](CC(=O)N1c2ccc(c(c2)C(F)(F)F)C#N)O
OpenEye OEToolkits 2.0.6	CCC1C(CC(=O)N1c2ccc(c(c2)C(F)(F)F)C#N)O
CACTVS 3.385	CC[CH]1[CH](O)CC(=O)N1c2ccc(C#N)c(c2)C(F)(F)F

Name:

4-[(2S,3S)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile

ChEMBL:

CHEMBL4088914

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).