BioLiP

PDB

BioLiP

PDB CCD ID:

VKD

Number of entries in BioLiP:

Chemical formula:

C21 H21 F3 I N3 O2

InChI:

InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m1/s1

InChIKey:

BSMCAPRUBJMWDF-QGZVFWFLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC1(CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc3F)[C@H]4CCCCN4
OpenEye OEToolkits 2.0.7	c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)N3CC(C3)([C@H]4CCCCN4)O
CACTVS 3.385	OC1(CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc3F)[CH]4CCCCN4
ACDLabs 12.01	C1CCCNC1C4(CN(C(c2c(c(c(cc2)F)F)Nc3ccc(I)cc3F)=O)C4)O
OpenEye OEToolkits 2.0.7	c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)N3CC(C3)(C4CCCCN4)O

Name:

Cobimetinib;
{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}{3-hydroxy-3-[(2R)-piperidin-2-yl]azetidin-1-yl}methanone

ZINC:

ZINC000060325171

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).