BioLiP

PDB

BioLiP

PDB CCD ID:

S93

Number of entries in BioLiP:

Chemical formula:

C18 H21 Cl F N5 O2

InChI:

InChI=1S/C18H21ClFN5O2/c1-18(2,3)22-17(27)24-6-7-25-13(9-24)14(16(21)26)15(23-25)10-4-5-12(20)11(19)8-10/h4-5,8H,6-7,9H2,1-3H3,(H2,21,26)(H,22,27)

InChIKey:

PJIBAKKGFKDBLW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C)NC(=O)N1CCn2c(c(c(n2)c3ccc(c(c3)Cl)F)C(=O)N)C1
CACTVS 3.385	CC(C)(C)NC(=O)N1CCn2nc(c3ccc(F)c(Cl)c3)c(C(N)=O)c2C1

Name:

~{N}5-~{tert}-butyl-2-(3-chloranyl-4-fluoranyl-phenyl)-6,7-dihydro-4~{H}-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

ChEMBL:

CHEMBL5822780

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).