SEQ2FUN

BioLiP

PDB CCD ID: QOM
Number of entries in BioLiP: 4
Chemical formula: C26 H23 F I N5 O4
InChI: InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34)
InChIKey: LIRYPHYGHXZJBZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=C2C(=C(N(C1=O)C)Nc3ccc(cc3F)I)C(=O)N(C(=O)N2c4cccc(c4)NC(=O)C)C5CC5
ACDLabs 12.01c1c(ccc(c1F)NC2=C3C(=C(C)C(N2C)=O)N(C(N(C3=O)C4CC4)=O)c5cccc(c5)NC(=O)C)I
CACTVS 3.385CN1C(=O)C(=C2N(C(=O)N(C3CC3)C(=O)C2=C1Nc4ccc(I)cc4F)c5cccc(NC(C)=O)c5)C
Name:Trametinib;
N-(3-{3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl}phenyl)acetamide
ChEMBL: CHEMBL2103875
DrugBank: DB08911
ZINC: ZINC000043100709
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).