BioLiP

PDB

BioLiP

PDB CCD ID:

MJX

Number of entries in BioLiP:

Chemical formula:

C18 H27 N5 O2

InChI:

InChI=1S/C18H27N5O2/c19-18(20)14-1-3-15(4-2-14)22-9-11-23(12-10-22)16-5-7-21(8-6-16)13-17(24)25/h1-4,16H,5-13H2,(H3,19,20)(H,24,25)

InChIKey:

QGEGSJUSWLLZLH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=N)c1ccc(cc1)N2CCN(CC2)C3CCN(CC3)CC(O)=O
ACDLabs 12.01	N=C(N)c1ccc(cc1)N1CCN(CC1)C1CCN(CC(=O)O)CC1
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(=N)N)N2CCN(CC2)C3CCN(CC3)CC(=O)O
OpenEye OEToolkits 2.0.7	[H]/N=C(\c1ccc(cc1)N2CCN(CC2)C3CCN(CC3)CC(=O)O)/N

Name:

{4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl}acetic acid

ChEMBL:

CHEMBL36326

ZINC:

ZINC000000005719

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).