BioLiP

PDB

BioLiP

PDB CCD ID:

W6C

Number of entries in BioLiP:

Chemical formula:

C10 H17 N3 O3

InChI:

InChI=1S/C10H17N3O3/c1-7(6-16-3)11-10(15)8-4-5-9(14)13(2)12-8/h7H,4-6H2,1-3H3,(H,11,15)/t7-/m0/s1

InChIKey:

NVYYVNOWRGBMCS-ZETCQYMHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(COC)NC(=O)C1=NN(C(=O)CC1)C
CACTVS 3.385	COC[C@H](C)NC(=O)C1=NN(C)C(=O)CC1
OpenEye OEToolkits 2.0.7	C[C@@H](COC)NC(=O)C1=NN(C(=O)CC1)C
ACDLabs 12.01	O=C(NC(C)COC)C=1CCC(=O)N(C)N=1
CACTVS 3.385	COC[CH](C)NC(=O)C1=NN(C)C(=O)CC1

Name:

N-[(2S)-1-methoxypropan-2-yl]-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

ZINC:

ZINC000058282474

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).