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5GZ : Summary
Code
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5GZ
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One-letter code
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X
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Molecule name
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4-(2-chloro-6-nitrophenoxy)-N-[2-(diethylamino)ethyl]benzenesulfonamide
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Systematic names
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Formula
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C18 H22 Cl N3 O5 S
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Formal charge
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0
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Molecular weight
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427.902 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Clc2cccc(c2Oc1ccc(cc1)S(=O)(=O)NCCN(CC)CC)N(=O)=O |
SMILES
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CACTVS |
3.370 |
CCN(CC)CCN[S](=O)(=O)c1ccc(Oc2c(Cl)cccc2[N+]([O-])=O)cc1 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CCN(CC)CCNS(=O)(=O)c1ccc(cc1)Oc2c(cccc2Cl)[N+](=O)[O-] |
Canonical SMILES
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CACTVS |
3.370 |
CCN(CC)CCN[S](=O)(=O)c1ccc(Oc2c(Cl)cccc2[N+]([O-])=O)cc1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CCN(CC)CCNS(=O)(=O)c1ccc(cc1)Oc2c(cccc2Cl)[N+](=O)[O-] |
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IUPAC InChI | InChI=1S/C18H22ClN3O5S/c1-3-21(4-2)13-12-20-28(25,26)15-10-8-14(9-11-15)27-18-16(19)6-5-7-17(18)22(23)24/h5-11,20H,3-4,12-13H2,1-2H3 |
IUPAC InChI key | NBPRMWUQGSKNES-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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50 (28 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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2013-06-18
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Last modified at
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2013-09-06
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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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