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8TN : Summary
Code
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8TN
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One-letter code
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X
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Molecule name
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4-azanyl-6-[[(1~{S})-1-[6-[3-[(dimethylamino)methyl]phenyl]-3-methyl-5-oxidanylidene-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile
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Systematic names
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Formula
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C24 H25 N7 O S
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Formal charge
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0
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Molecular weight
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459.567 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
C[CH](Nc1ncnc(N)c1C#N)C2=C(C(=O)N3C(=CSC3=C2)C)c4cccc(CN(C)C)c4 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC1=CSC2=CC(=C(C(=O)N12)c3cccc(c3)CN(C)C)C(C)Nc4c(c(ncn4)N)C#N |
Canonical SMILES
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CACTVS |
3.385 |
C[C@H](Nc1ncnc(N)c1C#N)C2=C(C(=O)N3C(=CSC3=C2)C)c4cccc(CN(C)C)c4 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CC1=CSC2=CC(=C(C(=O)N12)c3cccc(c3)CN(C)C)[C@H](C)Nc4c(c(ncn4)N)C#N |
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IUPAC InChI | InChI=1S/C24H25N7OS/c1-14-12-33-20-9-18(15(2)29-23-19(10-25)22(26)27-13-28-23)21(24(32)31(14)20)17-7-5-6-16(8-17)11-30(3)4/h5-9,12-13,15H,11H2,1-4H3,(H3,26,27,28,29)/t15-/m0/s1 |
IUPAC InChI key | OQIHNLNLZCEEGI-HNNXBMFYSA-N |
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wwPDB Information |
Atom count
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58 (33 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2017-03-07
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Last modified at
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2017-06-16
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Status
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Released
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Obsoleted
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Not Assigned
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