BioLiP

PDB

BioLiP

PDB CCD ID:

A1B2U

Number of entries in BioLiP:

Chemical formula:

C12 H20 N2 O2 S

InChI:

InChI=1S/C12H20N2O2S/c13-11(15)10-2-1-5-14(8-10)12(16)9-3-6-17-7-4-9/h9-10H,1-8H2,(H2,13,15)/t10-/m0/s1

InChIKey:

OJBHGPGRQLLRTQ-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	C1CC(CN(C1)C(=O)C2CCSCC2)C(=O)N
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)C2CCSCC2
OpenEye OEToolkits 3.1.0.0	C1C[C@@H](CN(C1)C(=O)C2CCSCC2)C(=O)N
ACDLabs 14.52	O=C(N1CCCC(C1)C(N)=O)C1CCSCC1
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)C2CCSCC2

Name:

(3S)-1-(thiane-4-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).