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Q01 : Summary
Code ![](/pdbe/static/images/help.png)
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Q01
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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-(4-tert-butylphenyl)piperazin-1-yl]sulfonyl}amino)-5-{[3-oxo-3-(phenylamino)propyl]sulfanyl}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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C30 H36 N4 O5 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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596.761 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 |
c1(ccccc1)NC(CCSc4cc(C(O)=O)c(NS(=O)(=O)N3CCN(c2ccc(C(C)(C)C)cc2)CC3)cc4)=O |
SMILES
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CACTVS |
3.385 |
CC(C)(C)c1ccc(cc1)N2CCN(CC2)[S](=O)(=O)Nc3ccc(SCCC(=O)Nc4ccccc4)cc3C(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)(C)c1ccc(cc1)N2CCN(CC2)S(=O)(=O)Nc3ccc(cc3C(=O)O)SCCC(=O)Nc4ccccc4 |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)(C)c1ccc(cc1)N2CCN(CC2)[S](=O)(=O)Nc3ccc(SCCC(=O)Nc4ccccc4)cc3C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)(C)c1ccc(cc1)N2CCN(CC2)S(=O)(=O)Nc3ccc(cc3C(=O)O)SCCC(=O)Nc4ccccc4 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C30H36N4O5S2/c1-30(2,3)22-9-11-24(12-10-22)33-16-18-34(19-17-33)41(38,39)32-27-14-13-25(21-26(27)29(36)37)40-20-15-28(35)31-23-7-5-4-6-8-23/h4-14,21,32H,15-20H2,1-3H3,(H,31,35)(H,36,37) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | STJXGZZMVAELRV-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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77 (41 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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2019-08-30
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Last modified at ![](/pdbe/static/images/help.png)
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2020-02-28
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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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