Chemical Components in the PDB

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JGF : Summary

Code

JGF

One-letter code

X

Molecule name

~{N}-[4-[2,4-bis(fluoranyl)phenoxy]-3-[2-(2-cyclobutyl-1~{H}-imidazol-5-yl)-5-methyl-4-oxidanylidene-furo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[4-[2,4-bis(fluoranyl)phenoxy]-3-[2-(2-cyclobutyl-1~{H}-imidazol-5-yl)-5-methyl-4-oxidanylidene-furo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide

Formula

C29 H26 F2 N4 O5 S

Formal charge

0

Molecular weight

580.602 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC[S](=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)C3=CN(C)C(=O)c4cc(oc34)c5[nH]c(nc5)C6CCC6
SMILES OpenEye OEToolkits 2.0.7 CCS(=O)(=O)Nc1ccc(c(c1)C2=CN(C(=O)c3c2oc(c3)c4cnc([nH]4)C5CCC5)C)Oc6ccc(cc6F)F
Canonical SMILES CACTVS 3.385 CC[S](=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)C3=CN(C)C(=O)c4cc(oc34)c5[nH]c(nc5)C6CCC6
Canonical SMILES OpenEye OEToolkits 2.0.7 CCS(=O)(=O)Nc1ccc(c(c1)C2=CN(C(=O)c3c2oc(c3)c4cnc([nH]4)C5CCC5)C)Oc6ccc(cc6F)F

IUPAC InChI

InChI=1S/C29H26F2N4O5S/c1-3-41(37,38)34-18-8-10-24(39-25-9-7-17(30)11-22(25)31)19(12-18)21-15-35(2)29(36)20-13-26(40-27(20)21)23-14-32-28(33-23)16-5-4-6-16/h7-16,34H,3-6H2,1-2H3,(H,32,33)

IUPAC InChI key

JYMKZGYVLHFTMM-UHFFFAOYSA-N
JGF

wwPDB Information

Atom count

67 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-25

Last modified at

2022-08-05

Status

Released

Obsoleted

Not Assigned