BioLiP

PDB

BioLiP

PDB CCD ID:

ZKL

Number of entries in BioLiP:

Chemical formula:

C15 H23 N3 O3

InChI:

InChI=1S/C15H23N3O3/c1-3-4-7-16-15(20)18-9-8-17(11-12(18)2)14(19)13-6-5-10-21-13/h5-6,10,12H,3-4,7-9,11H2,1-2H3,(H,16,20)/t12-/m1/s1

InChIKey:

HESHQILVHQSCOB-GFCCVEGCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCNC(=O)N1CCN(C[C@@H]1C)C(=O)c2occc2
OpenEye OEToolkits 2.0.7	CCCCNC(=O)N1CCN(C[C@@H]1C)C(=O)c2ccco2
ACDLabs 12.01	O=C(N1CCN(C(=O)NCCCC)C(C)C1)c1ccco1
CACTVS 3.385	CCCCNC(=O)N1CCN(C[CH]1C)C(=O)c2occc2
OpenEye OEToolkits 2.0.7	CCCCNC(=O)N1CCN(CC1C)C(=O)c2ccco2

Name:

(2R)-N-butyl-4-(furan-2-carbonyl)-2-methylpiperazine-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).