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XLI : Summary
Code
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XLI
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One-letter code
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X
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Molecule name
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N-acetyl-L-leucyl-N-[(4S,5S,7R)-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-L-methioninamide
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Systematic names
|
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Formula
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C27 H52 N4 O5 S
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Formal charge
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0
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Molecular weight
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544.791 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(NC(C(=O)NC(CC(C)C)C(O)CC(C(=O)NCCCC)C)CCSC)C(NC(=O)C)CC(C)C |
SMILES
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CACTVS |
3.370 |
CCCCNC(=O)[CH](C)C[CH](O)[CH](CC(C)C)NC(=O)[CH](CCSC)NC(=O)[CH](CC(C)C)NC(C)=O |
SMILES
|
OpenEye OEToolkits |
1.7.0 |
CCCCNC(=O)C(C)CC(C(CC(C)C)NC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)C)O |
Canonical SMILES
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CACTVS |
3.370 |
CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.0 |
CCCCNC(=O)[C@H](C)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)C)O |
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IUPAC InChI | InChI=1S/C27H52N4O5S/c1-9-10-12-28-25(34)19(6)16-24(33)22(14-17(2)3)31-26(35)21(11-13-37-8)30-27(36)23(15-18(4)5)29-20(7)32/h17-19,21-24,33H,9-16H2,1-8H3,(H,28,34)(H,29,32)(H,30,36)(H,31,35)/t19-,21+,22+,23+,24+/m1/s1 |
IUPAC InChI key | PEWRQHFGBBTOMS-FFYZIMEISA-N |
Has sub-components |
ACE
,
LEU
,
MET
,
1OL
,
LYT
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wwPDB Information |
Atom count
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89 (37 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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peptide-like
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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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2010-01-04
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Last modified at
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2011-06-04
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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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