BioLiP

PDB

BioLiP

PDB CCD ID:

3NA

Number of entries in BioLiP:

Chemical formula:

C18 H11 F3 N2 O2 S

InChI:

InChI=1S/C18H11F3N2O2S/c19-11-6-12(20)18-17(16(11)21)22-14(26-18)5-9-7-23(8-15(24)25)13-4-2-1-3-10(9)13/h1-4,6-7H,5,8H2,(H,24,25)

InChIKey:

KYHVTMFADJNSGS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)c(cn2CC(=O)O)Cc3nc4c(c(cc(c4s3)F)F)F
ACDLabs 10.04	O=C(O)Cn2c1ccccc1c(c2)Cc3nc4c(F)c(F)cc(F)c4s3
CACTVS 3.341	OC(=O)Cn1cc(Cc2sc3c(F)cc(F)c(F)c3n2)c4ccccc14

Name:

{3-[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-1H-INDOL-1-YL}ACETIC ACID;
3-[(4,5,7-TRIFLUOROBENZOTHIAZOL-2-YL)METHYL]INDOLE-N-ACETIC ACID

ChEMBL:

CHEMBL363387

DrugBank:

DB07063

ZINC:

ZINC000000538652

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).