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W4Y : Summary
Code
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W4Y
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One-letter code
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X
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Molecule name
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1-{2-[(propan-2-yl)oxy]ethyl}-2-sulfanylidene-1,2,3,5-tetrahydro-4H-pyrrolo[3,2-d]pyrimidin-4-one
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Systematic names
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Formula
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C11 H15 N3 O2 S
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Formal charge
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0
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Molecular weight
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253.321 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
C1(=O)NC(N(CCOC(C)C)c2ccnc12)=S |
SMILES
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CACTVS |
3.385 |
CC(C)OCCN1C(=S)NC(=O)c2[nH]ccc12 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)OCCN1c2cc[nH]c2C(=O)NC1=S |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)OCCN1C(=S)NC(=O)c2[nH]ccc12 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)OCCN1c2cc[nH]c2C(=O)NC1=S |
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IUPAC InChI | InChI=1S/C11H15N3O2S/c1-7(2)16-6-5-14-8-3-4-12-9(8)10(15)13-11(14)17/h3-4,7,12H,5-6H2,1-2H3,(H,13,15,17) |
IUPAC InChI key | FVJCUZCRPIMVLB-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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32 (17 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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2020-09-29
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Last modified at
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2020-12-11
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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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