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CHK : Summary
Code ![](/pdbe/static/images/help.png)
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CHK
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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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6-[(CYCLOHEXYLACETYL)(2-HYDROXYETHYL)AMINO]-6-DEOXY-D-XYLO-HEXITOL
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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 H31 N O7
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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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349.42 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(N(CC(O)C(O)C(O)C(O)CO)CCO)CC1CCCCC1 |
SMILES
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CACTVS |
3.341 |
OCCN(C[CH](O)[CH](O)[CH](O)[CH](O)CO)C(=O)CC1CCCCC1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
C1CCC(CC1)CC(=O)N(CCO)CC(C(C(C(CO)O)O)O)O |
Canonical SMILES
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CACTVS |
3.341 |
OCCN(C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)C(=O)CC1CCCCC1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C1CCC(CC1)CC(=O)N(CCO)C[C@H]([C@H]([C@H]([C@H](CO)O)O)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C16H31NO7/c18-7-6-17(14(22)8-11-4-2-1-3-5-11)9-12(20)15(23)16(24)13(21)10-19/h11-13,15-16,18-21,23-24H,1-10H2/t12-,13+,15-,16+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | DIWWAIOQKLBBRJ-CLWVCHIJSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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55 (24 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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2004-11-24
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Last modified at ![](/pdbe/static/images/help.png)
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2020-05-27
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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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