BioLiP

PDB

BioLiP

PDB CCD ID:

I9H

Number of entries in BioLiP:

Chemical formula:

C22 H21 Cl F2 N6 O3

InChI:

InChI=1S/C22H21ClF2N6O3/c1-2-30(19(33)12-32)18-11-31(29-20(18)14-6-8-15(23)9-7-14)22(27-13-26)28-16-4-3-5-17(10-16)34-21(24)25/h3-10,18,21,32H,2,11-12H2,1H3,(H,27,28)/t18-/m0/s1

InChIKey:

GZPIECMFJJLDAB-SFHVURJKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN([CH]1CN(N=C1c2ccc(Cl)cc2)C(Nc3cccc(OC(F)F)c3)=NC#N)C(=O)CO
CACTVS 3.385	CCN([C@H]1CN(N=C1c2ccc(Cl)cc2)C(Nc3cccc(OC(F)F)c3)=NC#N)C(=O)CO
OpenEye OEToolkits 1.7.6	CCN(C1CN(N=C1c2ccc(cc2)Cl)C(=NC#N)Nc3cccc(c3)OC(F)F)C(=O)CO
OpenEye OEToolkits 1.7.6	CCN([C@H]1CN(N=C1c2ccc(cc2)Cl)/C(=N/C#N)/Nc3cccc(c3)OC(F)F)C(=O)CO

Name:

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

ZINC:

ZINC000584905771

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).