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B1B : Summary
Code
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B1B
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One-letter code
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X
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Molecule name
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(2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide
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Systematic names
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Formula
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C14 H20 Cl N3 O3
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Formal charge
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0
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Molecular weight
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313.78 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CC(C)C[CH](NC(=O)NCc1ccccc1Cl)C(=O)NO |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(C)CC(C(=O)NO)NC(=O)NCc1ccccc1Cl |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)C[C@H](NC(=O)NCc1ccccc1Cl)C(=O)NO |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(C)C[C@@H](C(=O)NO)NC(=O)NCc1ccccc1Cl |
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IUPAC InChI | InChI=1S/C14H20ClN3O3/c1-9(2)7-12(13(19)18-21)17-14(20)16-8-10-5-3-4-6-11(10)15/h3-6,9,12,21H,7-8H2,1-2H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1 |
IUPAC InChI key | GMYGHFKIKOTHED-LBPRGKRZSA-N |
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wwPDB Information |
Atom count
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41 (21 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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2017-07-26
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Last modified at
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2018-07-27
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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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