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9N7 : Summary
Code ![](/pdbe/static/images/help.png)
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9N7
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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-{[(2S)-2-cyclohexyl-2-{5,6-difluoro-2-[4-(1,3-thiazol-2-yl)phenyl]-1H-benzimidazol-1-yl}acetyl]amino}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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C31 H26 F2 N4 O3 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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572.625 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 |
n1(c4cc(F)c(cc4nc1c2ccc(cc2)c3nccs3)F)C(C(=O)Nc5ccc(cc5)C(O)=O)C6CCCCC6 |
SMILES
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CACTVS |
3.385 |
OC(=O)c1ccc(NC(=O)[CH](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(cc5)c6sccn6)cc1 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc(ccc1c2nc3cc(c(cc3n2C(C4CCCCC4)C(=O)Nc5ccc(cc5)C(=O)O)F)F)c6nccs6 |
Canonical SMILES
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CACTVS |
3.385 |
OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(cc5)c6sccn6)cc1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc(ccc1c2nc3cc(c(cc3n2[C@@H](C4CCCCC4)C(=O)Nc5ccc(cc5)C(=O)O)F)F)c6nccs6 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C31H26F2N4O3S/c32-23-16-25-26(17-24(23)33)37(28(36-25)19-6-8-20(9-7-19)30-34-14-15-41-30)27(18-4-2-1-3-5-18)29(38)35-22-12-10-21(11-13-22)31(39)40/h6-18,27H,1-5H2,(H,35,38)(H,39,40)/t27-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | DUGIQUVAQZHWSE-MHZLTWQESA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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67 (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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2017-05-19
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Last modified at ![](/pdbe/static/images/help.png)
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2017-06-30
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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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