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A1AZR : Summary
Code ![](/pdbe/static/images/help.png)
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A1AZR
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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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2-(4-butylbenzene-1-sulfonamido)-5-(4-{3-carboxy-4-[4-(2-methoxyethyl)benzene-1-sulfonamido]anilino}-4-oxobutanamido)benzoic 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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C37 H40 N4 O11 S2
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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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780.864 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=S(=O)(Nc1ccc(NC(=O)CCC(=O)Nc2cc(C(=O)O)c(NS(=O)(=O)c3ccc(CCCC)cc3)cc2)cc1C(=O)O)c1ccc(CCOC)cc1 |
SMILES
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CACTVS |
3.385 |
CCCCc1ccc(cc1)[S](=O)(=O)Nc2ccc(NC(=O)CCC(=O)Nc3ccc(N[S](=O)(=O)c4ccc(CCOC)cc4)c(c3)C(O)=O)cc2C(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CCCCc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2C(=O)O)NC(=O)CCC(=O)Nc3ccc(c(c3)C(=O)O)NS(=O)(=O)c4ccc(cc4)CCOC |
Canonical SMILES
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CACTVS |
3.385 |
CCCCc1ccc(cc1)[S](=O)(=O)Nc2ccc(NC(=O)CCC(=O)Nc3ccc(N[S](=O)(=O)c4ccc(CCOC)cc4)c(c3)C(O)=O)cc2C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CCCCc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2C(=O)O)NC(=O)CCC(=O)Nc3ccc(c(c3)C(=O)O)NS(=O)(=O)c4ccc(cc4)CCOC |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C37H40N4O11S2/c1-3-4-5-24-6-12-28(13-7-24)53(48,49)40-32-16-10-26(22-30(32)36(44)45)38-34(42)18-19-35(43)39-27-11-17-33(31(23-27)37(46)47)41-54(50,51)29-14-8-25(9-15-29)20-21-52-2/h6-17,22-23,40-41H,3-5,18-21H2,1-2H3,(H,38,42)(H,39,43)(H,44,45)(H,46,47) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | ZUDKFHHJONZZCP-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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94 (54 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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2024-07-24
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Last modified at ![](/pdbe/static/images/help.png)
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2024-08-30
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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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