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BEP : Summary
Code ![](/pdbe/static/images/help.png)
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BEP
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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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1-ISOBUTOXY-2-PYRROLIDINO-3[N-BENZYLANILINO] PROPANE
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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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C24 H34 N2 O
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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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366.54 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(CC(C)C)CC(N1CCCC1)CN(c2ccccc2)Cc3ccccc3 |
SMILES
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CACTVS |
3.341 |
CC(C)COC[CH](CN(Cc1ccccc1)c2ccccc2)N3CCCC3 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C)COCC(CN(Cc1ccccc1)c2ccccc2)N3CCCC3 |
Canonical SMILES
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CACTVS |
3.341 |
CC(C)COC[C@H](CN(Cc1ccccc1)c2ccccc2)N3CCCC3 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C)COC[C@H](C[N@@](Cc1ccccc1)c2ccccc2)N3CCCC3 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3/t24-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | UIEATEWHFDRYRU-DEOSSOPVSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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61 (27 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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2000-01-24
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Last modified at ![](/pdbe/static/images/help.png)
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2020-06-17
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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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