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2L0 : Summary
Code
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2L0
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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-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-L-leucinamide
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Systematic names
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Formula
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C29 H49 N3 O6
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Formal charge
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0
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Molecular weight
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535.716 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(CC(C)C)C(O)C(C)CO)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)CC(C)C |
SMILES
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CACTVS |
3.370 |
CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1)[CH](O)[CH](C)CO |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(C)CC(C(C(C)CO)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1 |
Canonical SMILES
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CACTVS |
3.370 |
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@@H](O)[C@H](C)CO |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
C[C@H](CO)[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)O |
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IUPAC InChI | InChI=1S/C29H49N3O6/c1-18(2)13-23(26(34)21(7)16-33)30-27(35)24(14-19(3)4)31-28(36)25(15-20(5)6)32-29(37)38-17-22-11-9-8-10-12-22/h8-12,18-21,23-26,33-34H,13-17H2,1-7H3,(H,30,35)(H,31,36)(H,32,37)/t21-,23+,24+,25+,26+/m1/s1 |
IUPAC InChI key | BQCZUBTUMXOONX-KAPZOZIZSA-N |
Has sub-components |
05W
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wwPDB Information |
Atom count
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87 (38 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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2013-11-25
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Last modified at
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2020-06-17
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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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