BioLiP

PDB

BioLiP

PDB CCD ID:

ZJE

Number of entries in BioLiP:

Chemical formula:

C15 H21 N3 O3 S

InChI:

InChI=1S/C15H21N3O3S/c19-14(13-4-2-10-22-13)17-5-7-18(8-6-17)15(20)16-11-12-3-1-9-21-12/h2,4,10,12H,1,3,5-9,11H2,(H,16,20)/t12-/m0/s1

InChIKey:

IFBUPEBQECKOCS-LBPRGKRZSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(N1CCN(CC1)C(=O)NCC1CCCO1)c1cccs1
OpenEye OEToolkits 2.0.7	c1cc(sc1)C(=O)N2CCN(CC2)C(=O)NCC3CCCO3
CACTVS 3.385	O=C(NC[CH]1CCCO1)N2CCN(CC2)C(=O)c3sccc3
CACTVS 3.385	O=C(NC[C@H]1CCCO1)N2CCN(CC2)C(=O)c3sccc3
OpenEye OEToolkits 2.0.7	c1cc(sc1)C(=O)N2CCN(CC2)C(=O)NC[C@H]3CCCO3

Name:

N-{[(2S)-oxolan-2-yl]methyl}-4-(thiophene-2-carbonyl)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).