BioLiP

PDB

BioLiP

PDB CCD ID:

ZKC

Number of entries in BioLiP:

Chemical formula:

C22 H28 N4 O5

InChI:

InChI=1S/C22H28N4O5/c1-22(2,3)31-21(29)24-17-7-4-6-16(14-17)15-23-20(28)26-11-9-25(10-12-26)19(27)18-8-5-13-30-18/h4-8,13-14H,9-12,15H2,1-3H3,(H,23,28)(H,24,29)

InChIKey:

BHKADWPHBGQYGQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(N1CCN(CC1)C(=O)NCc1cccc(NC(=O)OC(C)(C)C)c1)c1ccco1
OpenEye OEToolkits 2.0.7	CC(C)(C)OC(=O)Nc1cccc(c1)CNC(=O)N2CCN(CC2)C(=O)c3ccco3
CACTVS 3.385	CC(C)(C)OC(=O)Nc1cccc(CNC(=O)N2CCN(CC2)C(=O)c3occc3)c1

Name:

tert-butyl [3-({[4-(furan-2-carbonyl)piperazine-1-carbonyl]amino}methyl)phenyl]carbamate

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).