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9R0 : Summary
Code ![](/pdbe/static/images/help.png)
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9R0
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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-[2-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazole-6-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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C28 H25 Cl2 N3 O4 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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570.487 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 |
c7c(Cl)c(c2noc(C1CC1)c2COC3CC6(C3)CN(c4sc5c(n4)ccc(c5)C(O)=O)CC6)c(cc7)Cl |
SMILES
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CACTVS |
3.385 |
OC(=O)c1ccc2nc(sc2c1)N3CC[C]4(C[CH](C4)OCc5c(onc5c6c(Cl)cccc6Cl)C7CC7)C3 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc(c(c(c1)Cl)c2c(c(on2)C3CC3)COC4CC5(C4)CCN(C5)c6nc7ccc(cc7s6)C(=O)O)Cl |
Canonical SMILES
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CACTVS |
3.385 |
OC(=O)c1ccc2nc(sc2c1)N3CC[C@]4(C[C@@H](C4)OCc5c(onc5c6c(Cl)cccc6Cl)C7CC7)C3 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc(c(c(c1)Cl)c2c(c(on2)C3CC3)COC4CC5(C4)CCN(C5)c6nc7ccc(cc7s6)C(=O)O)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C28H25Cl2N3O4S/c29-19-2-1-3-20(30)23(19)24-18(25(37-32-24)15-4-5-15)13-36-17-11-28(12-17)8-9-33(14-28)27-31-21-7-6-16(26(34)35)10-22(21)38-27/h1-3,6-7,10,15,17H,4-5,8-9,11-14H2,(H,34,35)/t17-,28+ |
IUPAC InChI key ![](/pdbe/static/images/help.png) | NNWXFKHVPXSNGU-OOTKOPMESA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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63 (38 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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2018-06-26
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Last modified at ![](/pdbe/static/images/help.png)
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2018-10-05
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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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