BioLiP

PDB

BioLiP

PDB CCD ID:

A1B27

Number of entries in BioLiP:

Chemical formula:

C12 H20 N2 O2 S

InChI:

InChI=1S/C12H20N2O2S/c1-17-7-9-5-10(9)12(16)14-4-2-3-8(6-14)11(13)15/h8-10H,2-7H2,1H3,(H2,13,15)/t8-,9+,10+/m0/s1

InChIKey:

JJJYSLKCPGSMLG-IVZWLZJFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CSC[C@@H]1C[C@@H]1C(=O)N2CCC[C@@H](C2)C(=O)N
ACDLabs 14.52	O=C(C1CC1CSC)N1CCCC(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0	CSCC1CC1C(=O)N2CCCC(C2)C(=O)N
CACTVS 3.385	CSC[CH]1C[CH]1C(=O)N2CCC[CH](C2)C(N)=O
CACTVS 3.385	CSC[C@@H]1C[C@@H]1C(=O)N2CCC[C@@H](C2)C(N)=O

Name:

(3S)-1-{(1R,2S)-2-[(methylsulfanyl)methyl]cyclopropane-1-carbonyl}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).