Chemical Components in the PDB

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B6E : Summary

Code

B6E

One-letter code

X

Molecule name

~{N}-[5-[4-[[2-fluoranyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1~{H}-benzimidazol-2-yl]furan-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[5-[4-[[2-fluoranyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1~{H}-benzimidazol-2-yl]furan-2-carboxamide

Formula

C26 H17 F4 N5 O4

Formal charge

0

Molecular weight

539.438 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Fc1ccc(cc1NC(=O)Nc2ccc(Oc3ccc4[nH]c(NC(=O)c5occc5)nc4c3)cc2)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.6 c1cc(oc1)C(=O)Nc2[nH]c3ccc(cc3n2)Oc4ccc(cc4)NC(=O)Nc5cc(ccc5F)C(F)(F)F
Canonical SMILES CACTVS 3.385 Fc1ccc(cc1NC(=O)Nc2ccc(Oc3ccc4[nH]c(NC(=O)c5occc5)nc4c3)cc2)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(oc1)C(=O)Nc2[nH]c3ccc(cc3n2)Oc4ccc(cc4)NC(=O)Nc5cc(ccc5F)C(F)(F)F

IUPAC InChI

InChI=1S/C26H17F4N5O4/c27-18-9-3-14(26(28,29)30)12-20(18)34-25(37)31-15-4-6-16(7-5-15)39-17-8-10-19-21(13-17)33-24(32-19)35-23(36)22-2-1-11-38-22/h1-13H,(H2,31,34,37)(H2,32,33,35,36)

IUPAC InChI key

ODKIFGJQIHHLAP-UHFFFAOYSA-N
B6E

wwPDB Information

Atom count

56 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-19

Last modified at

2017-10-27

Status

Released

Obsoleted

Not Assigned