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D6W : Summary
Code
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D6W
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One-letter code
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X
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Molecule name
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2-[8-(2~{H}-indazol-5-ylcarbonyl)-4-oxidanylidene-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-~{N}-methyl-ethanamide
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Systematic names
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Formula
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C24 H26 N6 O3
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Formal charge
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0
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Molecular weight
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446.502 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CNC(=O)CN1CN(c2ccccc2)C3(CCN(CC3)C(=O)c4ccc5n[nH]cc5c4)C1=O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CNC(=O)CN1CN(C2(C1=O)CCN(CC2)C(=O)c3ccc4c(c3)c[nH]n4)c5ccccc5 |
Canonical SMILES
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CACTVS |
3.385 |
CNC(=O)CN1CN(c2ccccc2)C3(CCN(CC3)C(=O)c4ccc5n[nH]cc5c4)C1=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CNC(=O)CN1CN(C2(C1=O)CCN(CC2)C(=O)c3ccc4c(c3)c[nH]n4)c5ccccc5 |
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IUPAC InChI | InChI=1S/C24H26N6O3/c1-25-21(31)15-29-16-30(19-5-3-2-4-6-19)24(23(29)33)9-11-28(12-10-24)22(32)17-7-8-20-18(13-17)14-26-27-20/h2-8,13-14H,9-12,15-16H2,1H3,(H,25,31)(H,26,27) |
IUPAC InChI key | QDMKAQVMVBLGFR-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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59 (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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2018-01-03
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Last modified at
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2018-11-23
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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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