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7AG : Summary

Code

7AG

One-letter code

X

Molecule name

~{N}'-(3-aminocarbonylphenyl)-~{N}-[[1-[(2~{R})-2-phenylpropyl]-1,2,3-triazol-4-yl]methyl]pentanediamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 ~{N}'-(3-aminocarbonylphenyl)-~{N}-[[1-[(2~{R})-2-phenylpropyl]-1,2,3-triazol-4-yl]methyl]pentanediamide

Formula

C24 H28 N6 O3

Formal charge

0

Molecular weight

448.518 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](Cn1cc(CNC(=O)CCCC(=O)Nc2cccc(c2)C(N)=O)nn1)c3ccccc3
SMILES OpenEye OEToolkits 2.0.5 CC(Cn1cc(nn1)CNC(=O)CCCC(=O)Nc2cccc(c2)C(=O)N)c3ccccc3
Canonical SMILES CACTVS 3.385 C[C@@H](Cn1cc(CNC(=O)CCCC(=O)Nc2cccc(c2)C(N)=O)nn1)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.5 C[C@@H](Cn1cc(nn1)CNC(=O)CCCC(=O)Nc2cccc(c2)C(=O)N)c3ccccc3

IUPAC InChI

InChI=1S/C24H28N6O3/c1-17(18-7-3-2-4-8-18)15-30-16-21(28-29-30)14-26-22(31)11-6-12-23(32)27-20-10-5-9-19(13-20)24(25)33/h2-5,7-10,13,16-17H,6,11-12,14-15H2,1H3,(H2,25,33)(H,26,31)(H,27,32)/t17-/m0/s1

IUPAC InChI key

SWMTYUKJYOOTOO-KRWDZBQOSA-N
7AG

wwPDB Information

Atom count

61 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-09-22

Last modified at

2016-12-16

Status

Released

Obsoleted

Not Assigned