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BNE : Summary
Code
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BNE
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One-letter code
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X
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Molecule name
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2-[3-(3-ETHYL-1-METHYL-2-OXO-AZEPAN-3-YL)-PHENOXY]-4-[1-AMINO-1-(1-METHYL-1H-IMIDIZOL-5-YL)-ETHYL]-BENZONITRILE
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Systematic names
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Formula
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C28 H33 N5 O2
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Formal charge
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0
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Molecular weight
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471.594 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C1N(C)CCCCC1(c4cc(Oc2c(C#N)ccc(c2)C(N)(c3cncn3C)C)ccc4)CC |
SMILES
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CACTVS |
3.341 |
CC[C]1(CCCCN(C)C1=O)c2cccc(Oc3cc(ccc3C#N)[C](C)(N)c4cncn4C)c2 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CCC1(CCCCN(C1=O)C)c2cccc(c2)Oc3cc(ccc3C#N)C(C)(c4cncn4C)N |
Canonical SMILES
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CACTVS |
3.341 |
CC[C@]1(CCCCN(C)C1=O)c2cccc(Oc3cc(ccc3C#N)[C@](C)(N)c4cncn4C)c2 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC[C@]1(CCCCN(C1=O)C)c2cccc(c2)Oc3cc(ccc3C#N)[C@@](C)(c4cncn4C)N |
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IUPAC InChI | InChI=1S/C28H33N5O2/c1-5-28(13-6-7-14-32(3)26(28)34)22-9-8-10-23(15-22)35-24-16-21(12-11-20(24)17-29)27(2,30)25-18-31-19-33(25)4/h8-12,15-16,18-19H,5-7,13-14,30H2,1-4H3/t27-,28-/m0/s1 |
IUPAC InChI key | MHNMEERHZSPWFL-NSOVKSMOSA-N |
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wwPDB Information |
Atom count
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68 (35 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2002-10-24
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Last modified at
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2011-06-04
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Status
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Released
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Obsoleted
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Not Assigned
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