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393 : Summary
Code
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393
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One-letter code
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X
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Molecule name
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(5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID
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Synonyms
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IDD393
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Systematic names
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Formula
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C16 H13 Cl N2 O6
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Formal charge
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0
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Molecular weight
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364.737 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(c1c(OCC(=O)O)cc(Cl)cc1)NCc2cccc([N+]([O-])=O)c2 |
SMILES
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CACTVS |
3.341 |
OC(=O)COc1cc(Cl)ccc1C(=O)NCc2cccc(c2)[N+]([O-])=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(cc(c1)[N+](=O)[O-])CNC(=O)c2ccc(cc2OCC(=O)O)Cl |
Canonical SMILES
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CACTVS |
3.341 |
OC(=O)COc1cc(Cl)ccc1C(=O)NCc2cccc(c2)[N+]([O-])=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(cc(c1)[N+](=O)[O-])CNC(=O)c2ccc(cc2OCC(=O)O)Cl |
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IUPAC InChI | InChI=1S/C16H13ClN2O6/c17-11-4-5-13(14(7-11)25-9-15(20)21)16(22)18-8-10-2-1-3-12(6-10)19(23)24/h1-7H,8-9H2,(H,18,22)(H,20,21) |
IUPAC InChI key | VABIMMIJVWNHFI-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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38 (25 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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2006-10-05
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Last modified at
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2020-06-17
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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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