GI5

3-[(1-ethanoylindol-3-yl)carbonylamino]-5-[[(2S)-oxan-2-yl]oxymethyl]benzoic acid

Created:	2022-05-10
Last modified:	2022-06-01

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1 entries where GI5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	1
Bond Count	59
Aromatic Bond Count	16

2D diagram of GI5

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Chemical Component Summary
Name	3-[(1-ethanoylindol-3-yl)carbonylamino]-5-[[(2S)-oxan-2-yl]oxymethyl]benzoic acid
Systematic Name (OpenEye OEToolkits)	3-[(1-ethanoylindol-3-yl)carbonylamino]-5-[[(2~{S})-oxan-2-yl]oxymethyl]benzoic acid
Formula	C₂₄ H₂₄ N₂ O₆
Molecular Weight	436.457
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(=O)n1cc(C(=O)Nc2cc(CO[CH]3CCCCO3)cc(c2)C(O)=O)c4ccccc14
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)n1cc(c2c1cccc2)C(=O)Nc3cc(cc(c3)C(=O)O)COC4CCCCO4
Canonical SMILES	CACTVS	3.385	CC(=O)n1cc(C(=O)Nc2cc(CO[C@H]3CCCCO3)cc(c2)C(O)=O)c4ccccc14
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(=O)n1cc(c2c1cccc2)C(=O)Nc3cc(cc(c3)C(=O)O)CO[C@H]4CCCCO4
InChI	InChI	1.03	InChI=1S/C24H24N2O6/c1-15(27)26-13-20(19-6-2-3-7-21(19)26)23(28)25-18-11-16(10-17(12-18)24(29)30)14-32-22-8-4-5-9-31-22/h2-3,6-7,10-13,22H,4-5,8-9,14H2,1H3,(H,25,28)(H,29,30)/t22-/m0/s1
InChIKey	InChI	1.03	MBYTWRXIPXJQJP-QFIPXVFZSA-N

Related Resource References

Resource Name	Reference
PubChem	163321790

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.