BioLiP

PDB

BioLiP

PDB CCD ID:

KZR

Number of entries in BioLiP:

Chemical formula:

C23 H39 N5 O

InChI:

InChI=1S/C23H39N5O/c1-2-22(29)28(16-9-4-3-8-15-26-23(24)25)21-13-18-27(19-14-21)17-12-20-10-6-5-7-11-20/h5-7,10-11,21H,2-4,8-9,12-19H2,1H3,(H4,24,25,26)

InChIKey:

DFIQEYNYBQJLCL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	[H]/N=C(\N)/NCCCCCCN(C1CCN(CC1)CCc2ccccc2)C(=O)CC
ACDLabs 12.01	CCC(=O)N(CCCCCCNC(=N)N)C1CCN(CCc2ccccc2)CC1
OpenEye OEToolkits 2.0.7	CCC(=O)N(CCCCCCNC(=N)N)C1CCN(CC1)CCc2ccccc2
CACTVS 3.385	CCC(=O)N(CCCCCCNC(N)=N)C1CCN(CC1)CCc2ccccc2

Name:

N-(6-carbamimidamidohexyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide

ChEMBL:

CHEMBL147044

ZINC:

ZINC000013588987

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).