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7KC : Summary
Code
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7KC
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One-letter code
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X
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Molecule name
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PF-3758309
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Systematic names
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Formula
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C25 H30 N8 O S
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Formal charge
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0
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Molecular weight
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490.624 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CN(C)C[CH](NC(=O)N1Cc2c(Nc3nc(C)nc4ccsc34)n[nH]c2C1(C)C)c5ccccc5 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1nc2ccsc2c(n1)Nc3c4c([nH]n3)C(N(C4)C(=O)NC(CN(C)C)c5ccccc5)(C)C |
Canonical SMILES
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CACTVS |
3.385 |
CN(C)C[C@@H](NC(=O)N1Cc2c(Nc3nc(C)nc4ccsc34)n[nH]c2C1(C)C)c5ccccc5 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1nc2ccsc2c(n1)Nc3c4c([nH]n3)C(N(C4)C(=O)N[C@H](CN(C)C)c5ccccc5)(C)C |
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IUPAC InChI | InChI=1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)/t19-/m1/s1 |
IUPAC InChI key | AYCPARAPKDAOEN-LJQANCHMSA-N |
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wwPDB Information |
Atom count
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65 (35 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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2016-11-04
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Last modified at
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2019-01-16
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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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