8QS

[(1R)-1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid

Created:	2017-03-07
Last modified:	2020-06-05

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1 entries where 8QS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	1
Bond Count	44
Aromatic Bond Count	10

2D diagram of 8QS

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Chemical Component Summary
Name	[(1R)-1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid
Synonyms	(R)-Etodolac
Systematic Name (OpenEye OEToolkits)	2-[(1~{R})-1,8-diethyl-4,9-dihydro-3~{H}-pyrano[3,4-b]indol-1-yl]ethanoic acid
Formula	C₁₇ H₂₁ N O₃
Molecular Weight	287.354
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1COC(CC(O)=O)(CC)c2nc3c(c12)cccc3CC
SMILES	CACTVS	3.385	CCc1cccc2c3CCO[C](CC)(CC(O)=O)c3[nH]c12
SMILES	OpenEye OEToolkits	2.0.6	CCc1cccc2c1[nH]c3c2CCOC3(CC)CC(=O)O
Canonical SMILES	CACTVS	3.385	CCc1cccc2c3CCO[C@](CC)(CC(O)=O)c3[nH]c12
Canonical SMILES	OpenEye OEToolkits	2.0.6	CCc1cccc2c1[nH]c3c2CCO[C@]3(CC)CC(=O)O
InChI	InChI	1.03	InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)/t17-/m1/s1
InChIKey	InChI	1.03	NNYBQONXHNTVIJ-QGZVFWFLSA-N

Related Resource References

Resource Name	Reference
PubChem	667528
ChEMBL	CHEMBL1716091
ChEBI	CHEBI:60370
CCDC/CSD	DONSOO01, JUKPEN

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.