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6EE : Summary
Code ![](/pdbe/static/images/help.png)
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6EE
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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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(betaS)-4-chloro-beta-(3,5-difluorophenyl)-N-(5-fluoro-4-{2-[(2R,5S)-5-({[(2,2,2-trifluoroethyl)carbamoyl]oxy}methyl)morpholin-2-yl]ethyl}pyridin-3-yl)-L-phenylalaninamide
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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 H30 Cl F6 N5 O4
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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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674.034 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 |
C1NC(COC1CCc2c(cncc2NC(=O)C(C(c3ccc(cc3)Cl)c4cc(cc(c4)F)F)N)F)COC(=O)NCC(F)(F)F |
SMILES
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CACTVS |
3.385 |
N[CH]([CH](c1ccc(Cl)cc1)c2cc(F)cc(F)c2)C(=O)Nc3cncc(F)c3CC[CH]4CN[CH](CO4)COC(=O)NCC(F)(F)F |
SMILES
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OpenEye OEToolkits |
2.0.4 |
c1cc(ccc1C(c2cc(cc(c2)F)F)C(C(=O)Nc3cncc(c3CCC4CNC(CO4)COC(=O)NCC(F)(F)F)F)N)Cl |
Canonical SMILES
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CACTVS |
3.385 |
N[C@@H]([C@@H](c1ccc(Cl)cc1)c2cc(F)cc(F)c2)C(=O)Nc3cncc(F)c3CC[C@@H]4CN[C@@H](CO4)COC(=O)NCC(F)(F)F |
Canonical SMILES
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OpenEye OEToolkits |
2.0.4 |
c1cc(ccc1[C@@H](c2cc(cc(c2)F)F)[C@@H](C(=O)Nc3cncc(c3CC[C@@H]4CN[C@@H](CO4)COC(=O)NCC(F)(F)F)F)N)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C30H30ClF6N5O4/c31-18-3-1-16(2-4-18)26(17-7-19(32)9-20(33)8-17)27(38)28(43)42-25-12-39-11-24(34)23(25)6-5-22-10-40-21(13-45-22)14-46-29(44)41-15-30(35,36)37/h1-4,7-9,11-12,21-22,26-27,40H,5-6,10,13-15,38H2,(H,41,44)(H,42,43)/t21-,22+,26-,27-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | OUUHZXOSBUCFJO-ZKBLBJRCSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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76 (46 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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2016-03-22
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Last modified at ![](/pdbe/static/images/help.png)
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2016-05-13
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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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