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0FP : Summary
Code 
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0FP
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One-letter code 
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X
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Molecule name 
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N-(6-aminohexanoyl)-3-methyl-L-valyl-3-methyl-L-valyl-N~1~-[(2S,3S)-3-hydroxy-4-oxo-4-{[(1R)-1-phenylpropyl]amino}butan-2-yl]-N~4~,N~4~-dimethyl-L-aspartamide
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Synonyms 
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BILC 408
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Systematic names 
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Formula 
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C37 H63 N7 O7
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Formal charge 
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0
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Molecular weight 
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717.939 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(C(=O)NC(C(=O)NC(C)C(O)C(=O)NC(c1ccccc1)CC)CC(=O)N(C)C)C(C)(C)C)C(C)(C)C)CCCCCN |
SMILES
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CACTVS |
3.370 |
CC[CH](NC(=O)[CH](O)[CH](C)NC(=O)[CH](CC(=O)N(C)C)NC(=O)[CH](NC(=O)[CH](NC(=O)CCCCCN)C(C)(C)C)C(C)(C)C)c1ccccc1 |
SMILES
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OpenEye OEToolkits |
1.7.0 |
CCC(c1ccccc1)NC(=O)C(C(C)NC(=O)C(CC(=O)N(C)C)NC(=O)C(C(C)(C)C)NC(=O)C(C(C)(C)C)NC(=O)CCCCCN)O |
Canonical SMILES
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CACTVS |
3.370 |
CC[C@@H](NC(=O)[C@@H](O)[C@H](C)NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCN)C(C)(C)C)C(C)(C)C)c1ccccc1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
CC[C@H](c1ccccc1)NC(=O)[C@H]([C@H](C)NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)CCCCCN)O |
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IUPAC InChI  | InChI=1S/C37H63N7O7/c1-11-25(24-18-14-12-15-19-24)40-33(49)29(47)23(2)39-32(48)26(22-28(46)44(9)10)41-34(50)31(37(6,7)8)43-35(51)30(36(3,4)5)42-27(45)20-16-13-17-21-38/h12,14-15,18-19,23,25-26,29-31,47H,11,13,16-17,20-22,38H2,1-10H3,(H,39,48)(H,40,49)(H,41,50)(H,42,45)(H,43,51)/t23-,25+,26-,29-,30+,31+/m0/s1 |
IUPAC InChI key  | RICYNZHPHSJRNO-GYZAPQSVSA-N |
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wwPDB Information |
Atom count 
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114 (51 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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2008-09-14
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Last modified at 
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2011-07-13
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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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