BioLiP

PDB

BioLiP

PDB CCD ID:

E7L

Number of entries in BioLiP:

Chemical formula:

C10 H20 N2 O2 S

InChI:

InChI=1S/C10H20N2O2S/c1-7(2)6-9(11)10(14)15-5-4-12-8(3)13/h7,9H,4-6,11H2,1-3H3,(H,12,13)/t9-/m1/s1

InChIKey:

FGUKBCKKFXHYHQ-SECBINFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)C[C@H](C(=O)SCCNC(=O)C)N
CACTVS 3.385	CC(C)C[CH](N)C(=O)SCCNC(C)=O
CACTVS 3.385	CC(C)C[C@@H](N)C(=O)SCCNC(C)=O
OpenEye OEToolkits 2.0.7	CC(C)CC(C(=O)SCCNC(=O)C)N

Name:

S-(2-acetamidoethyl) (2R)-2-azanyl-4-methyl-pentanethioate

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).