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VRD : Summary
Code
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VRD
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One-letter code
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X
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Molecule name
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({3-[amino(oxo)acetyl]-1-benzyl-2-ethyl-1H-indol-4-yl}oxy)acetic acid
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Systematic names
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Formula
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C21 H20 N2 O5
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Formal charge
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0
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Molecular weight
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380.394 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
CCc2c(C(C(=O)N)=O)c1c(cccc1n2Cc3ccccc3)OCC(=O)O |
SMILES
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CACTVS |
3.385 |
CCc1n(Cc2ccccc2)c3cccc(OCC(O)=O)c3c1C(=O)C(N)=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CCc1c(c2c(n1Cc3ccccc3)cccc2OCC(=O)O)C(=O)C(=O)N |
Canonical SMILES
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CACTVS |
3.385 |
CCc1n(Cc2ccccc2)c3cccc(OCC(O)=O)c3c1C(=O)C(N)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CCc1c(c2c(n1Cc3ccccc3)cccc2OCC(=O)O)C(=O)C(=O)N |
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IUPAC InChI | InChI=1S/C21H20N2O5/c1-2-14-19(20(26)21(22)27)18-15(9-6-10-16(18)28-12-17(24)25)23(14)11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H2,22,27)(H,24,25) |
IUPAC InChI key | BHLXTPHDSZUFHR-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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48 (28 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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2019-07-25
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Last modified at
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2021-03-08
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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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