BioLiP

PDB

BioLiP

PDB CCD ID:

9MF

Number of entries in BioLiP:

Chemical formula:

C20 H21 F N2 O2

InChI:

InChI=1S/C20H21FN2O2/c1-5-10-23(13-16-6-8-17(21)9-7-16)18-11-14(2)19(15(3)12-18)22-20(24)25-4/h1,6-9,11-12H,10,13H2,2-4H3,(H,22,24)

InChIKey:

HXUBJZRAVCPBRH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(cc(c1NC(=O)OC)C)N(CC#C)Cc2ccc(cc2)F
CACTVS 3.385	COC(=O)Nc1c(C)cc(cc1C)N(CC#C)Cc2ccc(F)cc2

Name:

methyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynyl-amino]-2,6-dimethyl-phenyl]carbamate;
HN37

ChEMBL:

CHEMBL5180351

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).