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EP9 : Summary
Code
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EP9
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One-letter code
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X
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Molecule name
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N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]-L-leucinamide
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Synonyms
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Z-Leu-Leu-TyrCOCHO, hemiketal form
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Systematic names
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Formula
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C30 H41 N3 O7
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Formal charge
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0
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Molecular weight
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555.662 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(Cc2ccc(O)cc2)C(O)C=O)CC(C)C)CC(C)C |
SMILES
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CACTVS |
3.370 |
CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC(C)C)C(=O)N[CH](Cc2ccc(O)cc2)[CH](O)C=O |
SMILES
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OpenEye OEToolkits |
1.7.2 |
CC(C)CC(C(=O)NC(Cc1ccc(cc1)O)C(C=O)O)NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2 |
Canonical SMILES
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CACTVS |
3.370 |
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)[C@H](O)C=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.2 |
CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)[C@@H](C=O)O)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2 |
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IUPAC InChI | InChI=1S/C30H41N3O7/c1-19(2)14-25(28(37)31-24(27(36)17-34)16-21-10-12-23(35)13-11-21)32-29(38)26(15-20(3)4)33-30(39)40-18-22-8-6-5-7-9-22/h5-13,17,19-20,24-27,35-36H,14-16,18H2,1-4H3,(H,31,37)(H,32,38)(H,33,39)/t24-,25-,26-,27+/m0/s1 |
IUPAC InChI key | PAKIBQXHXYRZNI-YIPNQBBMSA-N |
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wwPDB Information |
Atom count
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81 (40 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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2011-04-19
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Last modified at
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2021-03-13
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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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