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EH3 : Summary
Code ![](/pdbe/static/images/help.png)
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EH3
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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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4-[[[5-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-1,2-oxazol-3-yl]carbonylamino]methyl]cyclohexane-1-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 H34 Cl N3 O9 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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648.124 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 |
C[S](=O)(=O)N1CCC(CC1)Oc2ccc(cc2)c3c(onc3C(=O)NC[CH]4CC[CH](CC4)C(O)=O)c5cc(Cl)c(O)cc5O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CS(=O)(=O)N1CCC(CC1)Oc2ccc(cc2)c3c(onc3C(=O)NCC4CCC(CC4)C(=O)O)c5cc(c(cc5O)O)Cl |
Canonical SMILES
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CACTVS |
3.385 |
C[S](=O)(=O)N1CCC(CC1)Oc2ccc(cc2)c3c(onc3C(=O)NC[C@H]4CC[C@H](CC4)C(O)=O)c5cc(Cl)c(O)cc5O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CS(=O)(=O)N1CCC(CC1)Oc2ccc(cc2)c3c(onc3C(=O)NCC4CCC(CC4)C(=O)O)c5cc(c(cc5O)O)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C30H34ClN3O9S/c1-44(40,41)34-12-10-21(11-13-34)42-20-8-6-18(7-9-20)26-27(29(37)32-16-17-2-4-19(5-3-17)30(38)39)33-43-28(26)22-14-23(31)25(36)15-24(22)35/h6-9,14-15,17,19,21,35-36H,2-5,10-13,16H2,1H3,(H,32,37)(H,38,39)/t17-,19+ |
IUPAC InChI key ![](/pdbe/static/images/help.png) | AKZGGZLLGOJKMH-IZAXUBKRSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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78 (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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2019-12-20
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Last modified at ![](/pdbe/static/images/help.png)
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2020-09-25
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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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