BioLiP

PDB

BioLiP

PDB CCD ID:

Y3Y

Number of entries in BioLiP:

Chemical formula:

C14 H21 N3 O3 S

InChI:

InChI=1S/C14H21N3O3S/c1-11-10-16(13(18)12-4-3-9-21-12)6-7-17(11)14(19)15-5-8-20-2/h3-4,9,11H,5-8,10H2,1-2H3,(H,15,19)/t11-/m1/s1

InChIKey:

PMIQPYIXNLYXTF-LLVKDONJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@@H]1CN(CCN1C(=O)NCCOC)C(=O)c2cccs2
CACTVS 3.385	COCCNC(=O)N1CCN(C[C@H]1C)C(=O)c2sccc2
OpenEye OEToolkits 2.0.7	CC1CN(CCN1C(=O)NCCOC)C(=O)c2cccs2
CACTVS 3.385	COCCNC(=O)N1CCN(C[CH]1C)C(=O)c2sccc2

Name:

(2R)-N-(2-methoxyethyl)-2-methyl-4-thiophen-2-ylcarbonyl-piperazine-1-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).