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Summary Geometry Related PDB entries

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Summary

Name:	(2E)-3-{7-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-methylnaphthalen-2-yl}prop-2-enoic acid
Formula:	C22 H17 Cl2 F O3
Formal charge:	0
Formula weight:	419.273 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2E)-3-{7-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-methylnaphthalen-2-yl}prop-2-enoic acid
OpenEye OEToolkits	2.0.7	(~{E})-3-[7-[(1~{S})-1-[2,6-bis(chloranyl)-3-fluoranyl-phenyl]ethoxy]-1-methyl-naphthalen-2-yl]prop-2-enoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(F)c(Cl)c1C(C)Oc1cc2c(C)c(/C=C/C(=O)O)ccc2cc1
InChI	InChI	1.03	InChI=1S/C22H17Cl2FO3/c1-12-14(6-10-20(26)27)3-4-15-5-7-16(11-17(12)15)28-13(2)21-18(23)8-9-19(25)22(21)24/h3-11,13H,1-2H3,(H,26,27)/b10-6+/t13-/m0/s1
InChIKey	InChI	1.03	RHZRLFIWQWRTKH-PPOCWRSBSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](Oc1ccc2ccc(\C=C\C(O)=O)c(C)c2c1)c3c(Cl)ccc(F)c3Cl
SMILES	CACTVS	3.385	C[CH](Oc1ccc2ccc(C=CC(O)=O)c(C)c2c1)c3c(Cl)ccc(F)c3Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(ccc2c1cc(cc2)O[C@@H](C)c3c(ccc(c3Cl)F)Cl)/C=C/C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(ccc2c1cc(cc2)OC(C)c3c(ccc(c3Cl)F)Cl)C=CC(=O)O

227344

數據於2024-11-13公開中

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