BioLiP

PDB

BioLiP

PDB CCD ID:

X5M

Number of entries in BioLiP:

Chemical formula:

C15 H21 N4 O3

InChI:

InChI=1S/C15H21N4O3/c1-4-18(5-2)12-7-6-11(9-13(12)19(21)22)15-10(3)8-14(20)16-17-15/h6-7,9-10H,4-5,8H2,1-3H3,(H,16,20)(H,21,22)/t10-/m1/s1

InChIKey:

OQEBJJKKKZAUSG-SNVBAGLBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN(CC)c1ccc(cc1[N](O)=O)C2=NNC(=O)C[C@H]2C
OpenEye OEToolkits 2.0.7	CCN(CC)c1ccc(cc1[N](=O)O)C2=NNC(=O)CC2C
OpenEye OEToolkits 2.0.7	CCN(CC)c1ccc(cc1[N](=O)O)C2=NNC(=O)C[C@H]2C
CACTVS 3.385	CCN(CC)c1ccc(cc1[N](O)=O)C2=NNC(=O)C[CH]2C

Name:

(4~{R})-3-[4-(diethylamino)-3-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]-4-methyl-4,5-dihydro-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).