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OSX : Summary
Code ![](/pdbe/static/images/help.png)
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OSX
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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-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-4-methyl-1,3-thiazole
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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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C24 H20 Cl F N8 O 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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522.985 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 |
Cc1ncsc1c1cnn(c1)C(CC1CC1)c1ccc(c[n+]1[O-])c1c(F)c(Cl)ccc1n1cnnn1 |
SMILES
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CACTVS |
3.385 |
Cc1ncsc1c2cnn(c2)[CH](CC3CC3)c4ccc(c[n+]4[O-])c5c(F)c(Cl)ccc5n6cnnn6 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1c(scn1)c2cnn(c2)C(CC3CC3)c4ccc(c[n+]4[O-])c5c(ccc(c5F)Cl)n6cnnn6 |
Canonical SMILES
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CACTVS |
3.385 |
Cc1ncsc1c2cnn(c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5c(F)c(Cl)ccc5n6cnnn6 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1c(scn1)c2cnn(c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5c(ccc(c5F)Cl)n6cnnn6 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C24H20ClFN8OS/c1-14-24(36-13-27-14)17-9-29-32(10-17)21(8-15-2-3-15)19-6-4-16(11-34(19)35)22-20(33-12-28-30-31-33)7-5-18(25)23(22)26/h4-7,9-13,15,21H,2-3,8H2,1H3/t21-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | LVFYRSDTZFJORD-OAQYLSRUSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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56 (36 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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2022-05-13
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Last modified at ![](/pdbe/static/images/help.png)
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2022-07-29
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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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