BioLiP

PDB

BioLiP

PDB CCD ID:

K4X

Number of entries in BioLiP:

Chemical formula:

C16 H16 F3 N3 O3 S

InChI:

InChI=1S/C16H16F3N3O3S/c1-8-2-3-11-9(4-8)14(16(17,18)19)10(5-20)15(22-11)26-7-12(23)21-6-13(24)25/h8H,2-4,6-7H2,1H3,(H,21,23)(H,24,25)/t8-/m0/s1

InChIKey:

WFZYCKQTMOLOHC-QMMMGPOBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1CCc2nc(SCC(=O)NCC(O)=O)c(C#N)c(c2C1)C(F)(F)F
OpenEye OEToolkits 2.0.7	CC1CCc2c(c(c(c(n2)SCC(=O)NCC(=O)O)C#N)C(F)(F)F)C1
CACTVS 3.385	C[C@H]1CCc2nc(SCC(=O)NCC(O)=O)c(C#N)c(c2C1)C(F)(F)F
OpenEye OEToolkits 2.0.7	C[C@H]1CCc2c(c(c(c(n2)SCC(=O)NCC(=O)O)C#N)C(F)(F)F)C1

Name:

2-[2-[[(6~{S})-3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]ethanoylamino]ethanoic acid

ZINC:

ZINC000008382625

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).