Chemical Components in the PDB

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1LE : Summary

Code

1LE

One-letter code

X

Molecule name

(2S)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]propanamide
OpenEye OEToolkits 1.7.6 (2S)-2-cyano-N-(2-methyl-1-oxidanyl-propan-2-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]propanamide

Formula

C24 H28 N4 O5

Formal charge

0

Molecular weight

452.503 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#CC(C(=O)NC(C)(C)CO)Cc1cc2c(cc1)nnc2c3cc(OC)c(OC)c(OC)c3
SMILES CACTVS 3.370 COc1cc(cc(OC)c1OC)c2n[nH]c3ccc(C[CH](C#N)C(=O)NC(C)(C)CO)cc23
SMILES OpenEye OEToolkits 1.7.6 CC(C)(CO)NC(=O)C(Cc1ccc2c(c1)c(n[nH]2)c3cc(c(c(c3)OC)OC)OC)C#N
Canonical SMILES CACTVS 3.370 COc1cc(cc(OC)c1OC)c2n[nH]c3ccc(C[C@@H](C#N)C(=O)NC(C)(C)CO)cc23
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(CO)NC(=O)[C@@H](Cc1ccc2c(c1)c(n[nH]2)c3cc(c(c(c3)OC)OC)OC)C#N

IUPAC InChI

InChI=1S/C24H28N4O5/c1-24(2,13-29)26-23(30)16(12-25)8-14-6-7-18-17(9-14)21(28-27-18)15-10-19(31-3)22(33-5)20(11-15)32-4/h6-7,9-11,16,29H,8,13H2,1-5H3,(H,26,30)(H,27,28)/t16-/m0/s1

IUPAC InChI key

ARQUOOKSSVJHHS-INIZCTEOSA-N
1LE

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

2013-03-18

Last modified at

2013-04-05

Status

Released

Obsoleted

Not Assigned