BioLiP

PDB

BioLiP

PDB CCD ID:

EFR

Number of entries in BioLiP:

Chemical formula:

C11 H20 N2 O2 S

InChI:

InChI=1S/C11H20N2O2S/c1-8(7-16)11(15)13-4-2-9(3-5-13)6-10(12)14/h8-9,16H,2-7H2,1H3,(H2,12,14)/t8-/m1/s1

InChIKey:

MLLZAZRBSAVWPR-MRVPVSSYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H](CS)C(=O)N1CCC(CC1)CC(N)=O
OpenEye OEToolkits 2.0.7	CC(CS)C(=O)N1CCC(CC1)CC(=O)N
OpenEye OEToolkits 2.0.7	C[C@H](CS)C(=O)N1CCC(CC1)CC(=O)N
CACTVS 3.385	C[CH](CS)C(=O)N1CCC(CC1)CC(N)=O

Name:

2-[1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidin-4-yl]ethanamide

ChEMBL:

CHEMBL4779672

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).