Chemical Components in the PDB

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G7H : Summary

Code

G7H

One-letter code

X

Molecule name

(2~{R})-~{N}-[4-ethanoyl-5-[4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]piperazine-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R})-~{N}-[4-ethanoyl-5-[4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]piperazine-2-carboxamide

Formula

C20 H23 N5 O3 S

Formal charge

0

Molecular weight

413.493 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)c1nc(NC(=O)[CH]2CNCCN2)sc1c3ccc(cc3)N4CCCC4=O
SMILES OpenEye OEToolkits 2.0.6 CC(=O)c1c(sc(n1)NC(=O)C2CNCCN2)c3ccc(cc3)N4CCCC4=O
Canonical SMILES CACTVS 3.385 CC(=O)c1nc(NC(=O)[C@H]2CNCCN2)sc1c3ccc(cc3)N4CCCC4=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)c1c(sc(n1)NC(=O)[C@H]2CNCCN2)c3ccc(cc3)N4CCCC4=O

IUPAC InChI

InChI=1S/C20H23N5O3S/c1-12(26)17-18(13-4-6-14(7-5-13)25-10-2-3-16(25)27)29-20(23-17)24-19(28)15-11-21-8-9-22-15/h4-7,15,21-22H,2-3,8-11H2,1H3,(H,23,24,28)/t15-/m1/s1

IUPAC InChI key

OKMNIGWEMMUEAF-OAHLLOKOSA-N
G7H

wwPDB Information

Atom count

52 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-29

Last modified at

2019-02-15

Status

Released

Obsoleted

Not Assigned