BioLiP

PDB

BioLiP

PDB CCD ID:

ZLW

Number of entries in BioLiP:

Chemical formula:

C12 H18 N4 O3

InChI:

InChI=1S/C12H18N4O3/c13-3-4-14-12(18)16-7-5-15(6-8-16)11(17)10-2-1-9-19-10/h1-2,9H,3-8,13H2,(H,14,18)

InChIKey:

NGTIGXKIESWBCE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NCCNC(=O)N1CCN(CC1)C(=O)c2occc2
OpenEye OEToolkits 2.0.7	c1cc(oc1)C(=O)N2CCN(CC2)C(=O)NCCN
ACDLabs 12.01	O=C(N1CCN(CC1)C(=O)NCCN)c1ccco1

Name:

N-(2-aminoethyl)-4-(furan-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).