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8NC : Summary
Code ![](/pdbe/static/images/help.png)
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8NC
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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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(3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4--DICARBOXYLIC ACID 3-[(3-FLUORO-4-METHOXY-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}
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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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C25 H24 F2 N4 O6 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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546.543 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 |
10.04 |
O=C(Nc2ccc(N1C=CC=CC1=O)cc2F)C4C(C(=O)Nc3ccc(OC)c(F)c3)CN(S(=O)(=O)C)C4 |
SMILES
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CACTVS |
3.352 |
COc1ccc(NC(=O)[CH]2CN(C[CH]2C(=O)Nc3ccc(cc3F)N4C=CC=CC4=O)[S](C)(=O)=O)cc1F |
SMILES
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OpenEye OEToolkits |
1.6.1 |
COc1ccc(cc1F)NC(=O)C2CN(CC2C(=O)Nc3ccc(cc3F)N4C=CC=CC4=O)S(=O)(=O)C |
Canonical SMILES
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CACTVS |
3.352 |
COc1ccc(NC(=O)[C@H]2CN(C[C@@H]2C(=O)Nc3ccc(cc3F)N4C=CC=CC4=O)[S](C)(=O)=O)cc1F |
Canonical SMILES
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OpenEye OEToolkits |
1.6.1 |
COc1ccc(cc1F)NC(=O)[C@H]2C[N@@](C[C@@H]2C(=O)Nc3ccc(cc3F)N4C=CC=CC4=O)S(=O)(=O)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C25H24F2N4O6S/c1-37-22-9-6-15(11-20(22)27)28-24(33)17-13-30(38(2,35)36)14-18(17)25(34)29-21-8-7-16(12-19(21)26)31-10-4-3-5-23(31)32/h3-12,17-18H,13-14H2,1-2H3,(H,28,33)(H,29,34)/t17-,18-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | JORQWQCWRYRBEL-ROUUACIJSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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62 (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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2010-04-15
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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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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