Chemical Components in the PDB

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E4C : Summary

Code

E4C

One-letter code

X

Molecule name

(8S)-2-{[(4-tert-butylphenyl)methyl]amino}-5-[(piperidin-1-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (8S)-2-{[(4-tert-butylphenyl)methyl]amino}-5-[(piperidin-1-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one
OpenEye OEToolkits 2.0.7 2-[(4-~{tert}-butylphenyl)methylamino]-5-(piperidin-1-ylmethyl)-6~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

Formula

C22 H30 N6 O

Formal charge

0

Molecular weight

394.513 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)(C)c1ccc(cc1)CNc1nc2N=C(CC(=O)n2n1)CN1CCCCC1
SMILES CACTVS 3.385 CC(C)(C)c1ccc(CNc2nn3C(=O)CC(=Nc3n2)CN4CCCCC4)cc1
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)c1ccc(cc1)CNc2nc3n(n2)C(=O)CC(=N3)CN4CCCCC4
Canonical SMILES CACTVS 3.385 CC(C)(C)c1ccc(CNc2nn3C(=O)CC(=Nc3n2)CN4CCCCC4)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)c1ccc(cc1)CNc2nc3n(n2)C(=O)CC(=N3)CN4CCCCC4

IUPAC InChI

InChI=1S/C22H30N6O/c1-22(2,3)17-9-7-16(8-10-17)14-23-20-25-21-24-18(13-19(29)28(21)26-20)15-27-11-5-4-6-12-27/h7-10H,4-6,11-15H2,1-3H3,(H,23,26)

IUPAC InChI key

OMZHFYCGCCKSTE-UHFFFAOYSA-N
E4C

wwPDB Information

Atom count

59 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-12-02

Last modified at

2022-09-30

Status

Released

Obsoleted

Not Assigned