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HKG : Summary
Code
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HKG
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One-letter code
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X
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Molecule name
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1-{4-[5-({3-[(2-methylpyridin-3-yl)oxy]-5-[(pyridin-2-yl)sulfanyl]pyridin-2-yl}amino)-1,2,4-thiadiazol-3-yl]piperidin-1
-yl}ethan-1-one
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Systematic names
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Formula
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C25 H25 N7 O2 S2
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Formal charge
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0
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Molecular weight
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519.642 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c4(nc(Nc1ncc(cc1Oc2c(nccc2)C)Sc3ccccn3)sn4)C5CCN(CC5)C(C)=O |
SMILES
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CACTVS |
3.385 |
CC(=O)N1CCC(CC1)c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc5cccnc5C)n2 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c(cccn1)Oc2cc(cnc2Nc3nc(ns3)C4CCN(CC4)C(=O)C)Sc5ccccn5 |
Canonical SMILES
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CACTVS |
3.385 |
CC(=O)N1CCC(CC1)c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc5cccnc5C)n2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c(cccn1)Oc2cc(cnc2Nc3nc(ns3)C4CCN(CC4)C(=O)C)Sc5ccccn5 |
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IUPAC InChI | InChI=1S/C25H25N7O2S2/c1-16-20(6-5-11-26-16)34-21-14-19(35-22-7-3-4-10-27-22)15-28-24(21)30-25-29-23(31-36-25)18-8-12-32(13-9-18)17(2)33/h3-7,10-11,14-15,18H,8-9,12-13H2,1-2H3,(H,28,29,30,31) |
IUPAC InChI key | WITGITFYEMHCEZ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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61 (36 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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2018-07-09
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Last modified at
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2020-06-17
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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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