BioLiP

PDB

BioLiP

PDB CCD ID:

T9O

Number of entries in BioLiP:

Chemical formula:

C15 H25 N O2 S

InChI:

InChI=1S/C15H25NO2S/c1-4-6-12(16)15-13(17)8-11(9-14(15)18)7-10(3)19-5-2/h10-11,16-17H,4-9H2,1-3H3/b16-12+/t10-,11-/m1/s1

InChIKey:

HITMLPXCKXYULH-XLMABRIASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCC(=N)C1=C(CC(CC1=O)CC(C)SCC)O
CACTVS 3.385	CCCC(=N)C1=C(O)C[CH](C[CH](C)SCC)CC1=O
OpenEye OEToolkits 2.0.7	[H]/N=C(\CCC)/C1=C(C[C@H](CC1=O)C[C@@H](C)SCC)O
CACTVS 3.385	CCCC(=N)C1=C(O)C[C@@H](C[C@@H](C)SCC)CC1=O

Name:

(5R)-2-butanimidoyl-5-[(2R)-2-ethylsulfanylpropyl]-3-oxidanyl-cyclohex-2-en-1-one

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).