BioLiP

PDB

BioLiP

PDB CCD ID:

BMT

Number of entries in BioLiP:

Chemical formula:

C10 H19 N O3

InChI:

InChI=1S/C10H19NO3/c1-4-5-6-7(2)9(12)8(11-3)10(13)14/h4-5,7-9,11-12H,6H2,1-3H3,(H,13,14)/b5-4+/t7-,8+,9-/m1/s1

InChIKey:

AHQFCPOIMVMDEZ-UNISNWAASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	C/C=C/C[C@@H](C)[C@H]([C@@H](C(=O)O)NC)O
CACTVS 3.370	CN[CH]([CH](O)[CH](C)CC=CC)C(O)=O
ACDLabs 12.01	O=C(O)C(NC)C(O)C(C/C=C/C)C
CACTVS 3.370	CN[C@@H]([C@H](O)[C@H](C)C\C=C\C)C(O)=O
OpenEye OEToolkits 1.7.2	CC=CCC(C)C(C(C(=O)O)NC)O

Name:

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

ChEMBL:

CHEMBL1231401

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).