BioLiP

PDB

BioLiP

PDB CCD ID:

9ST

Number of entries in BioLiP:

Chemical formula:

C17 H21 Br N4 O

InChI:

InChI=1S/C17H21BrN4O/c1-21-10-13(12-6-4-3-5-7-12)8-14(11-21)20-15-9-19-22(2)17(23)16(15)18/h3-7,9,13-14,20H,8,10-11H2,1-2H3/t13-,14+/m0/s1

InChIKey:

VZAFGXCWAWRULT-UONOGXRCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CN1CC(CC(C1)NC2=C(C(=O)N(N=C2)C)Br)c3ccccc3
CACTVS 3.385	CN1C[CH](C[CH](C1)c2ccccc2)NC3=C(Br)C(=O)N(C)N=C3
OpenEye OEToolkits 2.0.6	CN1C[C@H](C[C@H](C1)NC2=C(C(=O)N(N=C2)C)Br)c3ccccc3
CACTVS 3.385	CN1C[C@@H](C[C@@H](C1)c2ccccc2)NC3=C(Br)C(=O)N(C)N=C3

Name:

4-bromo-2-methyl-5-[[(3~{R},5~{R})-1-methyl-5-phenyl-piperidin-3-yl]amino]pyridazin-3-one

ChEMBL:

CHEMBL4069412

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).