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8KO : Summary
Code ![](/pdbe/static/images/help.png)
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8KO
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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(2S)-2-[[(2S,3R)-3-azanyl-2-oxidanyl-4-phenyl-butanoyl]amino]-4-methyl-N-oxidanyl-pentanamide
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C16 H25 N3 O4
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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323.387 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CC(C)C[CH](NC(=O)[CH](O)[CH](N)Cc1ccccc1)C(=O)NO |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(C)CC(C(=O)NO)NC(=O)C(C(Cc1ccccc1)N)O |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)NO |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(C)C[C@@H](C(=O)NO)NC(=O)[C@H]([C@@H](Cc1ccccc1)N)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C16H25N3O4/c1-10(2)8-13(15(21)19-23)18-16(22)14(20)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,20,23H,8-9,17H2,1-2H3,(H,18,22)(H,19,21)/t12-,13+,14+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | PDGKGKXSTPZBJG-RDBSUJKOSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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48 (23 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2017-07-26
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Last modified at ![](/pdbe/static/images/help.png)
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2018-07-27
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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