BioLiP

PDB

BioLiP

PDB CCD ID:

TMD

Number of entries in BioLiP:

Chemical formula:

C10 H21 N O3

InChI:

InChI=1S/C10H21NO3/c1-4-5-6-7(2)9(12)8(11-3)10(13)14/h7-9,11-12H,4-6H2,1-3H3,(H,13,14)/t7-,8+,9-/m1/s1

InChIKey:

HGBRSLPVPAQWHK-HRDYMLBCSA-N

SMILES:

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

Name:

(6,7-DIHYDRO)4-[(E)-BUTENYL]-4,N-DIMETHYL-THREONINE

ZINC:

ZINC000006592736

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).