Chemical Components in the PDB

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5TG : Summary

Code

5TG

One-letter code

X

Molecule name

~{tert}-butyl ~{N}-methyl-~{N}-[[4-[4-(3-oxidanylidene-3-pyrrolidin-1-yl-propyl)piperidin-1-yl]phenyl]methyl]carbamate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 ~{tert}-butyl ~{N}-methyl-~{N}-[[4-[4-(3-oxidanylidene-3-pyrrolidin-1-yl-propyl)piperidin-1-yl]phenyl]methyl]carbamate

Formula

C25 H39 N3 O3

Formal charge

0

Molecular weight

429.595 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(Cc1ccc(cc1)N2CCC(CC2)CCC(=O)N3CCCC3)C(=O)OC(C)(C)C
SMILES OpenEye OEToolkits 2.0.4 CC(C)(C)OC(=O)N(C)Cc1ccc(cc1)N2CCC(CC2)CCC(=O)N3CCCC3
Canonical SMILES CACTVS 3.385 CN(Cc1ccc(cc1)N2CCC(CC2)CCC(=O)N3CCCC3)C(=O)OC(C)(C)C
Canonical SMILES OpenEye OEToolkits 2.0.4 CC(C)(C)OC(=O)N(C)Cc1ccc(cc1)N2CCC(CC2)CCC(=O)N3CCCC3

IUPAC InChI

InChI=1S/C25H39N3O3/c1-25(2,3)31-24(30)26(4)19-21-7-10-22(11-8-21)27-17-13-20(14-18-27)9-12-23(29)28-15-5-6-16-28/h7-8,10-11,20H,5-6,9,12-19H2,1-4H3

IUPAC InChI key

IWVJBZLBIWIKGF-UHFFFAOYSA-N
5TG

wwPDB Information

Atom count

70 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-11-28

Last modified at

2016-01-29

Status

Released

Obsoleted

Not Assigned