BioLiP

PDB

BioLiP

PDB CCD ID:

I37

Number of entries in BioLiP:

Chemical formula:

C16 H19 F N4 O2

InChI:

InChI=1S/C16H19FN4O2/c17-12-10-11(4-5-13(12)19)14(22)21-16(6-2-1-3-7-16)15(23)20-9-8-18/h4-5,10H,1-3,6-7,9,19H2,(H,20,23)(H,21,22)

InChIKey:

NEJGUCSKQVFSJQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(NC1(C(=O)NCC#N)CCCCC1)c2ccc(N)c(F)c2
OpenEye OEToolkits 1.9.2	c1cc(c(cc1C(=O)NC2(CCCCC2)C(=O)NCC#N)F)N
CACTVS 3.385	Nc1ccc(cc1F)C(=O)NC2(CCCCC2)C(=O)NCC#N

Name:

4-amino-N-{1-[(cyanomethyl)carbamoyl]cyclohexyl}-3-fluorobenzamide

ChEMBL:

CHEMBL3605413

ZINC:

ZINC000263620788

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).