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MIN : Summary
Code ![](/pdbe/static/images/help.png)
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MIN
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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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METHYL-PHE-PRO-AMINO-CYCLOHEXYLGLYCINE
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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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C22 H34 N4 O2
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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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386.531 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 |
12.01 |
O=C(NCC1CCC(N)CC1)C3N(C(=O)C(NC)Cc2ccccc2)CCC3 |
SMILES
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CACTVS |
3.370 |
CN[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NC[CH]3CC[CH](N)CC3 |
SMILES
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OpenEye OEToolkits |
1.7.0 |
CNC(Cc1ccccc1)C(=O)N2CCCC2C(=O)NCC3CCC(CC3)N |
Canonical SMILES
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CACTVS |
3.370 |
CN[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NC[C@@H]3CC[C@@H](N)CC3 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
CN[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCC3CCC(CC3)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C22H34N4O2/c1-24-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)25-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,24H,5,8-15,23H2,1H3,(H,25,27)/t17-,18-,19-,20+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | MDSVGJAUFNXYRR-WTGUMLROSA-N |
Has sub-components![](/pdbe/static/images/help.png) |
CHN
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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62 (28 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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peptide-like
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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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1999-07-08
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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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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