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Summary Geometry Related PDB entries

Z5Y

Summary

Name:	(2E)-3-{1-cyclopropyl-7-[(1S)-1-(3,6-dichloro-2-fluorophenyl)ethoxy]naphthalen-2-yl}prop-2-enoic acid
Formula:	C24 H19 Cl2 F O3
Formal charge:	0
Formula weight:	445.31 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1c(Cl)ccc(Cl)c1C(C)Oc1cc2c(cc1)ccc(/C=C/C(=O)O)c2C1CC1
InChI	InChI	1.03	InChI=1S/C24H19Cl2FO3/c1-13(22-19(25)9-10-20(26)24(22)27)30-17-8-6-14-2-3-16(7-11-21(28)29)23(15-4-5-15)18(14)12-17/h2-3,6-13,15H,4-5H2,1H3,(H,28,29)/b11-7+/t13-/m0/s1
InChIKey	InChI	1.03	JHFVJNXUDGWYLT-HJTPGIPUSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](Oc1ccc2ccc(\C=C\C(O)=O)c(C3CC3)c2c1)c4c(Cl)ccc(Cl)c4F
SMILES	CACTVS	3.385	C[CH](Oc1ccc2ccc(C=CC(O)=O)c(C3CC3)c2c1)c4c(Cl)ccc(Cl)c4F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](c1c(ccc(c1F)Cl)Cl)Oc2ccc3ccc(c(c3c2)C4CC4)/C=C/C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CC(c1c(ccc(c1F)Cl)Cl)Oc2ccc3ccc(c(c3c2)C4CC4)C=CC(=O)O

222415

PDB entries from 2024-07-10

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