BioLiP

PDB

BioLiP

PDB CCD ID:

O28

Number of entries in BioLiP:

Chemical formula:

C19 H21 F3 N4 O2 S

InChI:

InChI=1S/C19H21F3N4O2S/c20-19(21,22)16-10-5-1-3-7-12(10)26(25-16)9-14(27)24-18-15(17(23)28)11-6-2-4-8-13(11)29-18/h1-9H2,(H2,23,28)(H,24,27)

InChIKey:

HEUYOAFFVFTPOW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	C1CCc2c(c(nn2CC(=O)Nc3c(c4c(s3)CCCC4)C(=O)N)C(F)(F)F)C1
ACDLabs 12.01	FC(F)(F)c1nn(c2c1CCCC2)CC(=O)Nc3sc4c(c3C(=O)N)CCCC4
CACTVS 3.370	NC(=O)c1c(NC(=O)Cn2nc(c3CCCCc23)C(F)(F)F)sc4CCCCc14

Name:

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

ChEMBL:

CHEMBL1234890

ZINC:

ZINC000000869801

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).