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1LE : Summary
Code 
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1LE
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One-letter code 
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X
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Molecule name 
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(2S)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]propanamide
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Systematic names 
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Formula 
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C24 H28 N4 O5
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Formal charge 
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0
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Molecular weight 
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452.503 Da
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SMILES 
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
N#CC(C(=O)NC(C)(C)CO)Cc1cc2c(cc1)nnc2c3cc(OC)c(OC)c(OC)c3 |
SMILES
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CACTVS |
3.370 |
COc1cc(cc(OC)c1OC)c2n[nH]c3ccc(C[CH](C#N)C(=O)NC(C)(C)CO)cc23 |
SMILES
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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
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CACTVS |
3.370 |
COc1cc(cc(OC)c1OC)c2n[nH]c3ccc(C[C@@H](C#N)C(=O)NC(C)(C)CO)cc23 |
Canonical SMILES
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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 |
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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 |
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wwPDB Information |
Atom count 
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61 (33 without Hydrogen)
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Polymer type 
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Bound ligand
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Type description 
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NON-POLYMER
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Type code 
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HETAIN
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Is modified 
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No
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Standard parent 
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Not Assigned
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Defined at 
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2013-03-18
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Last modified at 
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2013-04-05
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Status 
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Released
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Obsoleted 
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Not Assigned
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