Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

GCE : Summary

Code

GCE

One-letter code

X

Molecule name

(2~{S})-2-(3-azanylpropyl)-5-[2,5-bis(fluoranyl)phenyl]-~{N}-methoxy-~{N}-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-2-(3-azanylpropyl)-5-[2,5-bis(fluoranyl)phenyl]-~{N}-methoxy-~{N}-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide

Formula

C20 H22 F2 N4 O2 S

Formal charge

0

Molecular weight

420.476 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CON(C)C(=O)N1N=C(S[C]1(CCCN)c2ccccc2)c3cc(F)ccc3F
SMILES OpenEye OEToolkits 2.0.6 CN(C(=O)N1C(SC(=N1)c2cc(ccc2F)F)(CCCN)c3ccccc3)OC
Canonical SMILES CACTVS 3.385 CON(C)C(=O)N1N=C(S[C@@]1(CCCN)c2ccccc2)c3cc(F)ccc3F
Canonical SMILES OpenEye OEToolkits 2.0.6 CN(C(=O)N1[C@](SC(=N1)c2cc(ccc2F)F)(CCCN)c3ccccc3)OC

IUPAC InChI

InChI=1S/C20H22F2N4O2S/c1-25(28-2)19(27)26-20(11-6-12-23,14-7-4-3-5-8-14)29-18(24-26)16-13-15(21)9-10-17(16)22/h3-5,7-10,13H,6,11-12,23H2,1-2H3/t20-/m0/s1

IUPAC InChI key

LLXISKGBWFTGEI-FQEVSTJZSA-N
GCE

wwPDB Information

Atom count

51 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-12

Last modified at

2019-09-20

Status

Released

Obsoleted

Not Assigned