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Summary Geometry Related PDB entries

ENY

Summary

Name:	(2Z)-2-hydroxy-4-(6-methoxynaphthalen-2-yl)-4-oxobut-2-enoic acid
Formula:	C15 H12 O5
Formal charge:	0
Formula weight:	272.253 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2Z)-2-hydroxy-4-(6-methoxynaphthalen-2-yl)-4-oxobut-2-enoic acid
OpenEye OEToolkits	2.0.6	(~{Z})-4-(6-methoxynaphthalen-2-yl)-2-oxidanyl-4-oxidanylidene-but-2-enoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(C(/C=C(/C(O)=O)O)=O)ccc2cc(ccc2c1)OC
InChI	InChI	1.03	InChI=1S/C15H12O5/c1-20-12-5-4-9-6-11(3-2-10(9)7-12)13(16)8-14(17)15(18)19/h2-8,17H,1H3,(H,18,19)/b14-8-
InChIKey	InChI	1.03	GXCSYGHKRWPUNE-ZSOIEALJSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc2cc(ccc2c1)C(=O)/C=C(O)/C(O)=O
SMILES	CACTVS	3.385	COc1ccc2cc(ccc2c1)C(=O)C=C(O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COc1ccc2cc(ccc2c1)C(=O)/C=C(/C(=O)O)\O
SMILES	OpenEye OEToolkits	2.0.6	COc1ccc2cc(ccc2c1)C(=O)C=C(C(=O)O)O

222624

數據於2024-07-17公開中

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