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1M4 : Summary
Code
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1M4
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One-letter code
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X
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Molecule name
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(4R)-2'-amino-6-bromo-1',2,2-trimethyl-2,3-dihydrospiro[chromene-4,4'-imidazol]-5'(1'H)-one
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Systematic names
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Formula
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C14 H16 Br N3 O2
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Formal charge
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0
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Molecular weight
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338.2 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Brc3ccc2OC(CC1(N=C(N(C1=O)C)N)c2c3)(C)C |
SMILES
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CACTVS |
3.370 |
CN1C(=N[C]2(CC(C)(C)Oc3ccc(Br)cc23)C1=O)N |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC1(CC2(c3cc(ccc3O1)Br)C(=O)N(C(=N2)N)C)C |
Canonical SMILES
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CACTVS |
3.370 |
CN1C(=N[C@@]2(CC(C)(C)Oc3ccc(Br)cc23)C1=O)N |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CC1(C[C@@]2(c3cc(ccc3O1)Br)C(=O)N(C(=N2)N)C)C |
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IUPAC InChI | InChI=1S/C14H16BrN3O2/c1-13(2)7-14(11(19)18(3)12(16)17-14)9-6-8(15)4-5-10(9)20-13/h4-6H,7H2,1-3H3,(H2,16,17)/t14-/m1/s1 |
IUPAC InChI key | GCJNGEZDKLVQNN-CQSZACIVSA-N |
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wwPDB Information |
Atom count
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36 (20 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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2013-03-26
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Last modified at
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2013-04-05
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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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