Chemical Components in the PDB

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0G3 : Summary

Code

0G3

One-letter code

X

Molecule name

N-[4-[[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-imidazol-4-yl]pyridin-2-yl]amino]phenyl]-3-(propanoylamino)benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[4-[[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-imidazol-4-yl]pyridin-2-yl]amino]phenyl]-3-(propanoylamino)benzamide

Formula

C32 H29 F N6 O2 S

Formal charge

0

Molecular weight

580.675 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(Nc3cc(ccn3)c4n(C)c(SC)nc4c5ccc(F)cc5)cc2
SMILES OpenEye OEToolkits 2.0.7 CCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(cc2)Nc3cc(ccn3)c4c(nc(n4C)SC)c5ccc(cc5)F
Canonical SMILES CACTVS 3.385 CCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(Nc3cc(ccn3)c4n(C)c(SC)nc4c5ccc(F)cc5)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(cc2)Nc3cc(ccn3)c4c(nc(n4C)SC)c5ccc(cc5)F

IUPAC InChI

InChI=1S/C32H29FN6O2S/c1-4-28(40)36-26-7-5-6-22(18-26)31(41)37-25-14-12-24(13-15-25)35-27-19-21(16-17-34-27)30-29(38-32(42-3)39(30)2)20-8-10-23(33)11-9-20/h5-19H,4H2,1-3H3,(H,34,35)(H,36,40)(H,37,41)

IUPAC InChI key

UKLFJWKRYNOIGW-UHFFFAOYSA-N
0G3

wwPDB Information

Atom count

71 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-06-05

Last modified at

2021-07-16

Status

Released

Obsoleted

Not Assigned