BioLiP

PDB

BioLiP

PDB CCD ID:

D1U

Number of entries in BioLiP:

Chemical formula:

C20 H23 F3 N4 O2 S

InChI:

InChI=1S/C20H23F3N4O2S/c1-19(2)9-14-16(15(28)10-19)17(20(21,22)23)26-27(14)11-4-5-12(18(24)29)13(8-11)25-6-7-30-3/h4-5,8,25H,6-7,9-10H2,1-3H3,(H2,24,29)

InChIKey:

ISQWIAFSRBRSHC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CSCCNc1cc(ccc1C(N)=O)n2nc(c3C(=O)CC(C)(C)Cc23)C(F)(F)F
OpenEye OEToolkits 1.7.0	CC1(Cc2c(c(nn2c3ccc(c(c3)NCCSC)C(=O)N)C(F)(F)F)C(=O)C1)C
ACDLabs 12.01	FC(F)(F)c2nn(c1c2C(=O)CC(C1)(C)C)c3ccc(C(=O)N)c(NCCSC)c3

Name:

4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]-2-{[2-(methylsulfanyl)ethyl]amino}benzamide

ZINC:

ZINC000064744336

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).