Chemical Components in the PDB

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GE5 : Summary

Code

GE5

One-letter code

X

Molecule name

3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-[(~{E})-phenyldiazenyl]-1,3-thiazol-5-yl]pyridin-2-yl]propanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-[(~{E})-phenyldiazenyl]-1,3-thiazol-5-yl]pyridin-2-yl]propanamide

Formula

C31 H26 F N5 O3 S

Formal charge

0

Molecular weight

567.633 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(OC)c(CCC(=O)Nc2cc(ccn2)c3sc(N=Nc4ccccc4)nc3c5ccc(F)cc5)c1
SMILES OpenEye OEToolkits 2.0.6 COc1ccc(c(c1)CCC(=O)Nc2cc(ccn2)c3c(nc(s3)N=Nc4ccccc4)c5ccc(cc5)F)OC
Canonical SMILES CACTVS 3.385 COc1ccc(OC)c(CCC(=O)Nc2cc(ccn2)c3sc(N=Nc4ccccc4)nc3c5ccc(F)cc5)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc(c(c1)CCC(=O)Nc2cc(ccn2)c3c(nc(s3)/N=N/c4ccccc4)c5ccc(cc5)F)OC

IUPAC InChI

InChI=1S/C31H26FN5O3S/c1-39-25-13-14-26(40-2)21(18-25)10-15-28(38)34-27-19-22(16-17-33-27)30-29(20-8-11-23(32)12-9-20)35-31(41-30)37-36-24-6-4-3-5-7-24/h3-9,11-14,16-19H,10,15H2,1-2H3,(H,33,34,38)/b37-36+

IUPAC InChI key

OCIGBTIRVZOQBN-BSRQYYOTSA-N
GE5

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

2018-09-13

Last modified at

2019-04-12

Status

Released

Obsoleted

Not Assigned