BioLiP

PDB

BioLiP

PDB CCD ID:

Q74

Number of entries in BioLiP:

Chemical formula:

C17 H10 F3 N3 O2 S

InChI:

InChI=1S/C17H10F3N3O2S/c18-10-5-11(19)16-15(14(10)20)22-12(26-16)4-8-6-23(7-13(24)25)17-9(8)2-1-3-21-17/h1-3,5-6H,4,7H2,(H,24,25)

InChIKey:

IEVFQDJUDLCOQY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc2c(cn(c2nc1)CC(=O)O)Cc3nc4c(c(cc(c4s3)F)F)F
CACTVS 3.341	OC(=O)Cn1cc(Cc2sc3c(F)cc(F)c(F)c3n2)c4cccnc14
ACDLabs 10.04	O=C(O)Cn2c1ncccc1c(c2)Cc3nc4c(F)c(F)cc(F)c4s3

Name:

2-(3-((4,5,7-trifluorobenzo[d]thiazol-2-yl)methyl)-1H-pyrrolo[2,3-b]pyridin-1-yl)acetic acid

ChEMBL:

CHEMBL1235556

DrugBank:

DB08449

ZINC:

ZINC000034322977

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).