BioLiP

PDB

BioLiP

PDB CCD ID:

O25

Number of entries in BioLiP:

Chemical formula:

C18 H22 F3 N5 O2 S

InChI:

InChI=1S/C18H22F3N5O2S/c1-2-23-7-10-8-26(25-15(10)18(19,20)21)9-13(27)24-17-14(16(22)28)11-5-3-4-6-12(11)29-17/h8,23H,2-7,9H2,1H3,(H2,22,28)(H,24,27)

InChIKey:

MEANENDBNRVQSP-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	FC(F)(F)c1nn(cc1CNCC)CC(=O)Nc2sc3c(c2C(=O)N)CCCC3
OpenEye OEToolkits 1.7.0	CCNCc1cn(nc1C(F)(F)F)CC(=O)Nc2c(c3c(s2)CCCC3)C(=O)N
CACTVS 3.370	CCNCc1cn(CC(=O)Nc2sc3CCCCc3c2C(N)=O)nc1C(F)(F)F

Name:

2-[({4-[(ethylamino)methyl]-3-(trifluoromethyl)-1H-pyrazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

ChEMBL:

CHEMBL1234887

ZINC:

ZINC000058650638

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).