BioLiP

PDB

BioLiP

PDB CCD ID:

W2Y

Number of entries in BioLiP:

Chemical formula:

C8 H16 N2 O3 S

InChI:

InChI=1S/C8H16N2O3S/c1-6-7(8(9)11)4-3-5-10(6)14(2,12)13/h6-7H,3-5H2,1-2H3,(H2,9,11)/t6-,7-/m0/s1

InChIKey:

ZHLDXLSBRBBGSZ-BQBZGAKWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1[CH](CCCN1[S](C)(=O)=O)C(N)=O
ACDLabs 12.01	NC(C1CCCN(S(C)(=O)=O)C1C)=O
OpenEye OEToolkits 2.0.7	C[C@H]1[C@H](CCCN1S(=O)(=O)C)C(=O)N
CACTVS 3.385	C[C@H]1[C@H](CCCN1[S](C)(=O)=O)C(N)=O
OpenEye OEToolkits 2.0.7	CC1C(CCCN1S(=O)(=O)C)C(=O)N

Name:

(2S,3S)-2-methyl-1-(methylsulfonyl)piperidine-3-carboxamide

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).