BioLiP

PDB

BioLiP

PDB CCD ID:

H41

Number of entries in BioLiP:

Chemical formula:

C22 H20 Cl2 F2 N6 O3

InChI:

InChI=1S/C22H20Cl2F2N6O3/c1-2-31(19(34)11-33)18-10-32(30-20(18)13-6-7-16(23)17(24)8-13)22(28-12-27)29-14-4-3-5-15(9-14)35-21(25)26/h3-9,18,21,33H,2,10-11H2,1H3,(H,28,29)/t18-/m0/s1

InChIKey:

OTTJIRVZJJGFTK-SFHVURJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CCN(C1CN(N=C1c2ccc(c(c2)Cl)Cl)C(=NC#N)Nc3cccc(c3)OC(F)F)C(=O)CO
OpenEye OEToolkits 1.7.6	CCN([C@H]1CN(N=C1c2ccc(c(c2)Cl)Cl)/C(=N/C#N)/Nc3cccc(c3)OC(F)F)C(=O)CO
CACTVS 3.385	CCN([CH]1CN(N=C1c2ccc(Cl)c(Cl)c2)C(Nc3cccc(OC(F)F)c3)=NC#N)C(=O)CO
CACTVS 3.385	CCN([C@H]1CN(N=C1c2ccc(Cl)c(Cl)c2)C(Nc3cccc(OC(F)F)c3)=NC#N)C(=O)CO

Name:

N-[1-(N'-CYANO-N-[3-(DIFLUOROMETHOXY)PHENYL]CARBAMIMIDOYL)-3-(3,4-DICHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-4-YL]-N-ETHYL-2-HYDROXYACETAMIDE

ChEMBL:

CHEMBL3818617

ZINC:

ZINC000504786915

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).