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BTN : Summary
Code
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BTN
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One-letter code
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X
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Molecule name
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BIOTIN
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Systematic names
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Formula
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C10 H16 N2 O3 S
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Formal charge
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0
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Molecular weight
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244.311 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C1NC2C(SCC2N1)CCCCC(=O)O |
SMILES
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CACTVS |
3.385 |
OC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2 |
Canonical SMILES
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CACTVS |
3.385 |
OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 |
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IUPAC InChI | InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 |
IUPAC InChI key | YBJHBAHKTGYVGT-ZKWXMUAHSA-N |
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wwPDB Information |
Atom count
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32 (16 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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1999-07-08
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Last modified at
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2014-04-29
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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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