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N97 : Summary
Code ![](/pdbe/static/images/help.png)
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N97
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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-[(trans-4-aminocyclohexyl)amino]-N-(6-chloro-3-{[(2,5-difluorophenyl)sulfonyl]amino}-2-fluorophenyl)thieno[3,2-d]pyrimidine-7-carboxamide
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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 H22 Cl F3 N6 O3 S2
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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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611.059 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 |
c1(cc(ccc1F)F)S(Nc2c(c(c(cc2)Cl)NC(=O)c3csc4c3ncnc4NC5CCC(CC5)N)F)(=O)=O |
SMILES
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CACTVS |
3.385 |
N[CH]1CC[CH](CC1)Nc2ncnc3c2scc3C(=O)Nc4c(F)c(N[S](=O)(=O)c5cc(F)ccc5F)ccc4Cl |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(c(cc1F)S(=O)(=O)Nc2ccc(c(c2F)NC(=O)c3csc4c3ncnc4NC5CCC(CC5)N)Cl)F |
Canonical SMILES
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CACTVS |
3.385 |
N[C@@H]1CC[C@H](CC1)Nc2ncnc3c2scc3C(=O)Nc4c(F)c(N[S](=O)(=O)c5cc(F)ccc5F)ccc4Cl |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(c(cc1F)S(=O)(=O)Nc2ccc(c(c2F)NC(=O)c3csc4c3ncnc4NC5CCC(CC5)N)Cl)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C25H22ClF3N6O3S2/c26-16-6-8-18(35-40(37,38)19-9-12(27)1-7-17(19)28)20(29)22(16)34-25(36)15-10-39-23-21(15)31-11-32-24(23)33-14-4-2-13(30)3-5-14/h1,6-11,13-14,35H,2-5,30H2,(H,34,36)(H,31,32,33)/t13-,14- |
IUPAC InChI key ![](/pdbe/static/images/help.png) | NALUYXQOXMHJMM-HDJSIYSDSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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62 (40 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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2019-05-08
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Last modified at ![](/pdbe/static/images/help.png)
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2021-04-16
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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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