BioLiP

PDB

BioLiP

PDB CCD ID:

A1I6B

Number of entries in BioLiP:

Chemical formula:

C18 H22 F N3 O

InChI:

InChI=1S/C18H22FN3O/c1-12-5-7-22(8-6-12)18(20)21-16-10-14(9-15(19)11-16)17-4-3-13(2)23-17/h3-4,9-12H,5-8H2,1-2H3,(H2,20,21)

InChIKey:

IUYWNOVDYFRGTC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	[H]/N=C(\Nc1cc(cc(c1)F)c2ccc(o2)C)/N3CCC(CC3)C
OpenEye OEToolkits 2.0.7	Cc1ccc(o1)c2cc(cc(c2)F)NC(=N)N3CCC(CC3)C
CACTVS 3.385	CC1CCN(CC1)C(=N)Nc2cc(F)cc(c2)c3oc(C)cc3

Name:

~{N}-[3-fluoranyl-5-(5-methylfuran-2-yl)phenyl]-4-methyl-piperidine-1-carboximidamide

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).