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0B4 : Summary
Code
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0B4
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One-letter code
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X
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Molecule name
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(6S)-2-amino-3,6-dimethyl-6-[(1R,2R)-2-phenylcyclopropyl]-5,6-dihydropyrimidin-4(3H)-one
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Systematic names
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Formula
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C15 H19 N3 O
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Formal charge
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0
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Molecular weight
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257.331 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C3N(C(=NC(C2CC2c1ccccc1)(C3)C)N)C |
SMILES
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CACTVS |
3.385 |
CN1C(=O)C[C](C)(N=C1N)[CH]2C[CH]2c3ccccc3 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC1(CC(=O)N(C(=N1)N)C)C2CC2c3ccccc3 |
Canonical SMILES
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CACTVS |
3.385 |
CN1C(=O)C[C@](C)(N=C1N)[C@@H]2C[C@H]2c3ccccc3 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
C[C@]1(CC(=O)N(C(=N1)N)C)[C@@H]2C[C@H]2c3ccccc3 |
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IUPAC InChI | InChI=1S/C15H19N3O/c1-15(9-13(19)18(2)14(16)17-15)12-8-11(12)10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3,(H2,16,17)/t11-,12+,15-/m0/s1 |
IUPAC InChI key | YBXYDJCRBQOXMI-ZOWXZIJZSA-N |
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wwPDB Information |
Atom count
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38 (19 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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2013-05-28
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Last modified at
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2013-09-27
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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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