BioLiP

PDB

BioLiP

PDB CCD ID:

A1IHJ

Number of entries in BioLiP:

Chemical formula:

C20 H19 Cl F3 N3 O4

InChI:

InChI=1S/C20H19ClF3N3O4/c1-20(2,24)8-27(14-5-11(21)12(22)6-13(14)23)15-7-25-16(18(26-15)31-3)17(28)9-4-10(9)19(29)30/h5-7,9-10H,4,8H2,1-3H3,(H,29,30)/t9-,10-/m0/s1

InChIKey:

RVMWIVNHZMXEHS-UWVGGRQHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1nc(cnc1C(=O)[C@H]2C[C@@H]2C(O)=O)N(CC(C)(C)F)c3cc(Cl)c(F)cc3F
OpenEye OEToolkits 2.0.7	CC(C)(CN(c1cc(c(cc1F)F)Cl)c2cnc(c(n2)OC)C(=O)C3CC3C(=O)O)F
OpenEye OEToolkits 2.0.7	CC(C)(CN(c1cc(c(cc1F)F)Cl)c2cnc(c(n2)OC)C(=O)[C@H]3C[C@@H]3C(=O)O)F
CACTVS 3.385	COc1nc(cnc1C(=O)[CH]2C[CH]2C(O)=O)N(CC(C)(C)F)c3cc(Cl)c(F)cc3F

Name:

(1~{S},2~{S})-2-[5-[[5-chloranyl-2,4-bis(fluoranyl)phenyl]-(2-fluoranyl-2-methyl-propyl)amino]-3-methoxy-pyrazin-2-yl]carbonylcyclopropane-1-carboxylic acid

ChEMBL:

CHEMBL3961833

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).