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I3A : Summary
Code
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I3A
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One-letter code
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X
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Molecule name
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1H-INDOLE-3-CARBALDEHYDE
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Systematic names
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Formula
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C9 H7 N O
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Formal charge
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0
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Molecular weight
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145.158 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=Cc2c1ccccc1nc2 |
SMILES
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CACTVS |
3.341 |
O=Cc1c[nH]c2ccccc12 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc2c(c1)c(c[nH]2)C=O |
Canonical SMILES
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CACTVS |
3.341 |
O=Cc1c[nH]c2ccccc12 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc2c(c1)c(c[nH]2)C=O |
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IUPAC InChI | InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H |
IUPAC InChI key | OLNJUISKUQQNIM-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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18 (11 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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2007-02-14
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Last modified at
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2011-06-04
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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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