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Q5G : Summary
Code
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Q5G
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One-letter code
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X
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Molecule name
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3-({2-[(2R)-2-carbamoyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]-2-oxoethyl}sulfanyl)propanoic acid
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Systematic names
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Formula
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C14 H16 N2 O5 S
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Formal charge
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0
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Molecular weight
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324.352 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
C(=O)(O)CCSCC(N2c1c(cccc1)OC(C2)C(N)=O)=O |
SMILES
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CACTVS |
3.385 |
NC(=O)[CH]1CN(C(=O)CSCCC(O)=O)c2ccccc2O1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc2c(c1)N(CC(O2)C(=O)N)C(=O)CSCCC(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
NC(=O)[C@H]1CN(C(=O)CSCCC(O)=O)c2ccccc2O1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc2c(c1)N(C[C@@H](O2)C(=O)N)C(=O)CSCCC(=O)O |
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IUPAC InChI | InChI=1S/C14H16N2O5S/c15-14(20)11-7-16(9-3-1-2-4-10(9)21-11)12(17)8-22-6-5-13(18)19/h1-4,11H,5-8H2,(H2,15,20)(H,18,19)/t11-/m1/s1 |
IUPAC InChI key | SDNYVGUVTOZEQL-LLVKDONJSA-N |
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wwPDB Information |
Atom count
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38 (22 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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2019-09-23
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Last modified at
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2019-11-08
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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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