BioLiP

PDB

BioLiP

PDB CCD ID:

SJQ

Number of entries in BioLiP:

Chemical formula:

C15 H19 Cl F2 N4 O2

InChI:

InChI=1S/C15H19ClF2N4O2/c16-13-11(7-19-20-14(13)24)21-5-6-22(12(23)9-21)8-10-1-3-15(17,18)4-2-10/h7,10H,1-6,8-9H2,(H,20,24)

InChIKey:

GVYMARZIBMLWCR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1CC(CCC1CN2CCN(CC2=O)C3=C(C(=O)NN=C3)Cl)(F)F
CACTVS 3.385	FC1(F)CCC(CC1)CN2CCN(CC2=O)C3=C(Cl)C(=O)NN=C3

Name:

4-[4-[[4,4-bis(fluoranyl)cyclohexyl]methyl]-3-oxidanylidene-piperazin-1-yl]-5-chloranyl-1~{H}-pyridazin-6-one

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).