BioLiP

PDB

BioLiP

PDB CCD ID:

4SF

Number of entries in BioLiP:

Chemical formula:

C9 H17 N O2

InChI:

InChI=1S/C9H17NO2/c1-6(2)8(10-4)5-7(3)9(11)12/h5-6,8,10H,1-4H3,(H,11,12)/b7-5-/t8-/m1/s1

InChIKey:

BXJVQBBLPBXDAY-GRKOMRHMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CC(C)[C@@H](/C=C(/C)\C(=O)O)NC
OpenEye OEToolkits 1.9.2	CC(C)C(C=C(C)C(=O)O)NC
CACTVS 3.385	CN[CH](C=C(C)C(O)=O)C(C)C
CACTVS 3.385	CN[C@H](\C=C(C)/C(O)=O)C(C)C
ACDLabs 12.01	C(C(C)C)(/C=C(\C(=O)O)C)NC

Name:

(2Z,4S)-2,5-dimethyl-4-(methylamino)hex-2-enoic acid

ZINC:

ZINC000146405646

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).