BioLiP

PDB

BioLiP

PDB CCD ID:

TF1

Number of entries in BioLiP:

Chemical formula:

C18 H20 F3 N3 O3

InChI:

InChI=1S/C18H20F3N3O3/c1-11-10-24(16(26)17(3,27)18(19,20)21)12(2)9-23(11)15(25)14-6-4-13(8-22)5-7-14/h4-7,11-12,27H,9-10H2,1-3H3/t11-,12+,17-/m1/s1

InChIKey:

IWFSHKKFDSWNLZ-BWACUDIHSA-N

SMILES:

Software	SMILES
CACTVS 3.341	C[CH]1CN([CH](C)CN1C(=O)c2ccc(cc2)C#N)C(=O)[C](C)(O)C(F)(F)F
CACTVS 3.341	C[C@@H]1CN([C@@H](C)CN1C(=O)c2ccc(cc2)C#N)C(=O)[C@@](C)(O)C(F)(F)F
OpenEye OEToolkits 1.5.0	CC1CN(C(CN1C(=O)C(C)(C(F)(F)F)O)C)C(=O)c2ccc(cc2)C#N
ACDLabs 10.04	O=C(c1ccc(C#N)cc1)N2CC(N(C(=O)C(O)(C)C(F)(F)F)CC2C)C
OpenEye OEToolkits 1.5.0	C[C@H]1CN([C@@H](CN1C(=O)[C@](C)(C(F)(F)F)O)C)C(=O)c2ccc(cc2)C#N

Name:

4-({(2R,5S)-2,5-DIMETHYL-4-[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]PIPERAZIN-1-YL}CARBONYL)BENZONITRILE

ChEMBL:

CHEMBL316388

DrugBank:

DB08608

ZINC:

ZINC000003941524

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).