BioLiP

PDB

BioLiP

PDB CCD ID:

GES

Number of entries in BioLiP:

Chemical formula:

C18 H30 N6 O2

InChI:

InChI=1S/C18H30N6O2/c1-12(2)9-13(17(26)24(8)22(6)11-19)20-16(25)14-10-15(18(3,4)5)21-23(14)7/h10,12-13H,9H2,1-8H3,(H,20,25)/t13-/m0/s1

InChIKey:

BTSJGBRRCQOXFA-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)C[CH](NC(=O)c1cc(nn1C)C(C)(C)C)C(=O)N(C)N(C)C#N
ACDLabs 12.01	C(NC(c1cc(C(C)(C)C)nn1C)=O)(CC(C)C)C(N(N(C)C#N)C)=O
OpenEye OEToolkits 2.0.6	CC(C)C[C@@H](C(=O)N(C)N(C)C#N)NC(=O)c1cc(nn1C)C(C)(C)C
OpenEye OEToolkits 2.0.6	CC(C)CC(C(=O)N(C)N(C)C#N)NC(=O)c1cc(nn1C)C(C)(C)C
CACTVS 3.385	CC(C)C[C@H](NC(=O)c1cc(nn1C)C(C)(C)C)C(=O)N(C)N(C)C#N

Name:

3-tert-butyl-N-[(2S)-1-(2-cyano-1,2-dimethylhydrazinyl)-4-methyl-1-oxopentan-2-yl]-1-methyl-1H-pyrazole-5-carboxamide (non-preferred name)

ChEMBL:

CHEMBL4217414

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).