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X2O : Summary
Code ![](/pdbe/static/images/help.png)
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X2O
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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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(2R)-2-AMINO-3-[(2R)-2-METHYL-1,1-DIPHENYL-BUTYL]SULFANYL-PROPANOIC ACID
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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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C20 H25 N O2 S
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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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343.483 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(O)C(N)CSC(c1ccccc1)(c2ccccc2)C(C)CC |
SMILES
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CACTVS |
3.352 |
CC[CH](C)C(SC[CH](N)C(O)=O)(c1ccccc1)c2ccccc2 |
SMILES
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OpenEye OEToolkits |
1.6.1 |
CCC(C)C(c1ccccc1)(c2ccccc2)SCC(C(=O)O)N |
Canonical SMILES
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CACTVS |
3.352 |
CC[C@@H](C)C(SC[C@H](N)C(O)=O)(c1ccccc1)c2ccccc2 |
Canonical SMILES
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OpenEye OEToolkits |
1.6.1 |
CC[C@@H](C)C(c1ccccc1)(c2ccccc2)SC[C@@H](C(=O)O)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C20H25NO2S/c1-3-15(2)20(16-10-6-4-7-11-16,17-12-8-5-9-13-17)24-14-18(21)19(22)23/h4-13,15,18H,3,14,21H2,1-2H3,(H,22,23)/t15-,18+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | AEXWHNCQYTYTMP-QAPCUYQASA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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49 (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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2010-01-15
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Last modified at ![](/pdbe/static/images/help.png)
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2021-03-13
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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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