BioLiP

PDB

BioLiP

PDB CCD ID:

Z01

Number of entries in BioLiP:

Chemical formula:

C8 H16 N2 O3

InChI:

InChI=1S/C8H16N2O3/c1-8(2,3)7(13)10-4-5(9)6(11)12/h5H,4,9H2,1-3H3,(H,10,13)(H,11,12)/t5-/m0/s1

InChIKey:

YGQJWXCFMYPOHQ-YFKPBYRVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CC(C)(C)C(=O)NC[C@@H](C(=O)O)N
CACTVS 3.370	CC(C)(C)C(=O)NC[C@H](N)C(O)=O
CACTVS 3.370	CC(C)(C)C(=O)NC[CH](N)C(O)=O
OpenEye OEToolkits 1.7.0	CC(C)(C)C(=O)NCC(C(=O)O)N
ACDLabs 12.01	O=C(NCC(N)C(=O)O)C(C)(C)C

Name:

3-[(2,2-dimethylpropanoyl)amino]-L-alanine

ZINC:

ZINC000098209654

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).