BioLiP

PDB

BioLiP

PDB CCD ID:

EFF

Number of entries in BioLiP:

Chemical formula:

C10 H18 N2 O2 S

InChI:

InChI=1S/C10H18N2O2S/c1-7(6-15)10(14)12-4-2-8(3-5-12)9(11)13/h7-8,15H,2-6H2,1H3,(H2,11,13)/t7-/m1/s1

InChIKey:

OHKVCMUJTCAISN-SSDOTTSWSA-N

SMILES:

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

Name:

1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidine-4-carboxamide

ChEMBL:

CHEMBL4759908

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).