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KQQ : Summary
Code ![](/pdbe/static/images/help.png)
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KQQ
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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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3-[(2-{[1-(N,N-dimethylglycyl)-6-methoxy-4,4-dimethyl-1,2,3,4-tetrahydroquinolin-7-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]thiophene-2-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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C27 H32 N8 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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548.66 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 |
O=C(N2c1cc(c(OC)cc1C(C)(C)CC2)Nc4nc(Nc3c(scc3)C(=O)N)c5ccnc5n4)CN(C)C |
SMILES
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CACTVS |
3.385 |
COc1cc2c(cc1Nc3nc4[nH]ccc4c(Nc5ccsc5C(N)=O)n3)N(CCC2(C)C)C(=O)CN(C)C |
SMILES
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OpenEye OEToolkits |
1.9.2 |
CC1(CCN(c2c1cc(c(c2)Nc3nc4c(cc[nH]4)c(n3)Nc5ccsc5C(=O)N)OC)C(=O)CN(C)C)C |
Canonical SMILES
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CACTVS |
3.385 |
COc1cc2c(cc1Nc3nc4[nH]ccc4c(Nc5ccsc5C(N)=O)n3)N(CCC2(C)C)C(=O)CN(C)C |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
CC1(CCN(c2c1cc(c(c2)Nc3nc4c(cc[nH]4)c(n3)Nc5ccsc5C(=O)N)OC)C(=O)CN(C)C)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C27H32N8O3S/c1-27(2)8-10-35(21(36)14-34(3)4)19-13-18(20(38-5)12-16(19)27)31-26-32-24-15(6-9-29-24)25(33-26)30-17-7-11-39-22(17)23(28)37/h6-7,9,11-13H,8,10,14H2,1-5H3,(H2,28,37)(H3,29,30,31,32,33) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | YNSCKPCDFIDINW-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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71 (39 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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2014-05-28
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Last modified at ![](/pdbe/static/images/help.png)
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2014-10-03
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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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