BioLiP

PDB

BioLiP

PDB CCD ID:

ZL3

Number of entries in BioLiP:

Chemical formula:

C14 H21 N3 O3

InChI:

InChI=1S/C14H21N3O3/c1-10(2)15-14(19)16-6-7-17(11(3)9-16)13(18)12-5-4-8-20-12/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,15,19)/t11-/m1/s1

InChIKey:

VFOPSAKXHHWNTF-LLVKDONJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1CN(CCN1C(=O)c2ccco2)C(=O)NC(C)C
CACTVS 3.385	CC(C)NC(=O)N1CCN([CH](C)C1)C(=O)c2occc2
CACTVS 3.385	CC(C)NC(=O)N1CCN([C@@H](C)C1)C(=O)c2occc2
ACDLabs 12.01	O=C(N1CCN(CC1C)C(=O)NC(C)C)c1ccco1
OpenEye OEToolkits 2.0.7	C[C@H]1CN(CCN1C(=O)c2ccco2)C(=O)NC(C)C

Name:

(3R)-4-(furan-2-carbonyl)-3-methyl-N-(propan-2-yl)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).