BioLiP

PDB

BioLiP

PDB CCD ID:

A1B2V

Number of entries in BioLiP:

Chemical formula:

C11 H18 N2 O2 S

InChI:

InChI=1S/C11H18N2O2S/c12-11(15)9-2-1-3-13(5-9)10(14)4-8-6-16-7-8/h8-9H,1-7H2,(H2,12,15)/t9-/m0/s1

InChIKey:

BKTQIMHCVRWPFO-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)CC2CSC2
ACDLabs 14.52	O=C(CC1CSC1)N1CC(CCC1)C(N)=O
OpenEye OEToolkits 3.1.0.0	C1CC(CN(C1)C(=O)CC2CSC2)C(=O)N
OpenEye OEToolkits 3.1.0.0	C1C[C@@H](CN(C1)C(=O)CC2CSC2)C(=O)N
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)CC2CSC2

Name:

(3S)-1-[(thietan-3-yl)acetyl]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).