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Summary Geometry Related PDB entries

8QP

Summary

Name:	[(1S)-1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid
Synonyms:	(S)-Etodolac
Formula:	C17 H21 N O3
Formal charge:	0
Formula weight:	287.354 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(1S)-1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid
OpenEye OEToolkits	2.0.6	2-[(1~{S})-1,8-diethyl-4,9-dihydro-3~{H}-pyrano[3,4-b]indol-1-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(CC)c3c(ccc1)c2CCOC(CC(=O)O)(CC)c2n3
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-/m0/s1
InChIKey	InChI	1.03	NNYBQONXHNTVIJ-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1cccc2c3CCO[C@@](CC)(CC(O)=O)c3[nH]c12
SMILES	CACTVS	3.385	CCc1cccc2c3CCO[C](CC)(CC(O)=O)c3[nH]c12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCc1cccc2c1[nH]c3c2CCO[C@@]3(CC)CC(=O)O
SMILES	OpenEye OEToolkits	2.0.6	CCc1cccc2c1[nH]c3c2CCOC3(CC)CC(=O)O

222415

건을2024-07-10부터공개중

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