BioLiP

PDB

BioLiP

PDB CCD ID:

Y2M

Number of entries in BioLiP:

Chemical formula:

C15 H21 N3 O3

InChI:

InChI=1S/C15H21N3O3/c1-11-2-5-13(21-11)14(19)17-6-8-18(9-7-17)15(20)16-10-12-3-4-12/h2,5,12H,3-4,6-10H2,1H3,(H,16,20)

InChIKey:

ZXYKAGVWWGHBFN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1oc(cc1)C(=O)N2CCN(CC2)C(=O)NCC3CC3
ACDLabs 12.01	N3(C(=O)NCC1CC1)CCN(C(c2ccc(C)o2)=O)CC3
OpenEye OEToolkits 2.0.7	Cc1ccc(o1)C(=O)N2CCN(CC2)C(=O)NCC3CC3

Name:

N-(cyclopropylmethyl)-4-(5-methylfuran-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).