BioLiP

PDB

BioLiP

PDB CCD ID:

BUM

Number of entries in BioLiP:

Chemical formula:

C7 H16 N2 O

InChI:

InChI=1S/C7H16N2O/c1-7(2,3)5(8)6(10)9-4/h5H,8H2,1-4H3,(H,9,10)/t5-/m1/s1

InChIKey:

BPKJNEIOHOEWLO-RXMQYKEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)(C)C(C(=O)NC)N
CACTVS 3.341	CNC(=O)[CH](N)C(C)(C)C
OpenEye OEToolkits 1.5.0	CC(C)(C)[C@@H](C(=O)NC)N
CACTVS 3.341	CNC(=O)[C@@H](N)C(C)(C)C
ACDLabs 10.04	O=C(NC)C(N)C(C)(C)C

Name:

2-AMINO-N,3,3-TRIMETHYLBUTANAMIDE

DrugBank:

DB01949

ZINC:

ZINC000002568180

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).