BioLiP

PDB

BioLiP

PDB CCD ID:

O29

Number of entries in BioLiP:

Chemical formula:

C23 H30 F3 N5 O2 S

InChI:

InChI=1S/C23H30F3N5O2S/c1-30(2)12-11-27-21(33)19-15-8-4-6-10-17(15)34-22(19)28-18(32)13-31-16-9-5-3-7-14(16)20(29-31)23(24,25)26/h3-13H2,1-2H3,(H,27,33)(H,28,32)

InChIKey:

UXUSFGHVYPKOKQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CN(C)CCNC(=O)c1c(NC(=O)Cn2nc(c3CCCCc23)C(F)(F)F)sc4CCCCc14
ACDLabs 12.01	FC(F)(F)c1nn(c2c1CCCC2)CC(=O)Nc3sc4c(c3C(=O)NCCN(C)C)CCCC4
OpenEye OEToolkits 1.7.0	CN(C)CCNC(=O)c1c2c(sc1NC(=O)Cn3c4c(c(n3)C(F)(F)F)CCCC4)CCCC2

Name:

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

ChEMBL:

CHEMBL1234891

ZINC:

ZINC000058660788

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).