BioLiP

PDB

BioLiP

PDB CCD ID:

TMB

Number of entries in BioLiP:

Chemical formula:

C11 H21 N O3

InChI:

InChI=1/C11H21NO3/c1-5-6-7-8(2)10(13)9(11(14)15)12(3)4/h5-6,8-10,13H,7H2,1-4H3,(H,14,15)/b6-5+/t8-,9+,10-/m1/s1/f/h14H

InChIKey:

COYQGLCTWTYPNM-NWACCPFRDR

SMILES:

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

Name:

N-METHYL-4-[(E)-2-BUTENYL]-4,N-DIMETHYL-THREONINE

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).