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5X3 : Summary
Code ![](/pdbe/static/images/help.png)
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5X3
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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5-[[6-chloranyl-3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-1~{H}-indol-2-yl]carbonylsulfamoyl]furan-2-carboxylic acid
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C30 H28 Cl2 N4 O7 S
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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659.537 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
Cc1[nH]nc(C)c1c2c(Cl)ccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c([nH]c23)C(=O)N[S](=O)(=O)c5oc(cc5)C(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.4 |
Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(c(c3[nH]c2C(=O)NS(=O)(=O)c4ccc(o4)C(=O)O)c5c([nH]nc5C)C)Cl |
Canonical SMILES
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CACTVS |
3.385 |
Cc1[nH]nc(C)c1c2c(Cl)ccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c([nH]c23)C(=O)N[S](=O)(=O)c5oc(cc5)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.4 |
Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(c(c3[nH]c2C(=O)NS(=O)(=O)c4ccc(o4)C(=O)O)c5c([nH]nc5C)C)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C30H28Cl2N4O7S/c1-14-12-18(13-15(2)26(14)32)42-11-5-6-19-20-7-8-21(31)25(24-16(3)34-35-17(24)4)27(20)33-28(19)29(37)36-44(40,41)23-10-9-22(43-23)30(38)39/h7-10,12-13,33H,5-6,11H2,1-4H3,(H,34,35)(H,36,37)(H,38,39) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | KTNNYAXNCQVPIU-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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72 (44 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2015-12-17
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Last modified at ![](/pdbe/static/images/help.png)
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2016-02-26
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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