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Summary Geometry Related PDB entries

708

Summary

Name:	3-[(E)-2-(2-chloro-4-{[3-{[(R)-(2,6-dichlorophenyl)(hydroxy)-lambda~4~-sulfanyl]methyl}-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid
Formula:	C29 H26 Cl3 N O5 S
Formal charge:	0
Formula weight:	606.944 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-[(E)-2-(2-chloro-4-{[3-{[(R)-(2,6-dichlorophenyl)(hydroxy)-lambda~4~-sulfanyl]methyl}-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)c1cccc(c1)\C=C\c4ccc(OCc2c(onc2CS(O)c3c(Cl)cccc3Cl)C(C)C)cc4Cl
SMILES_CANONICAL	CACTVS	3.341	CC(C)c1onc(C[SH](O)c2c(Cl)cccc2Cl)c1COc3ccc(/C=C/c4cccc(c4)C(O)=O)c(Cl)c3
SMILES	CACTVS	3.341	CC(C)c1onc(C[SH](O)c2c(Cl)cccc2Cl)c1COc3ccc(C=Cc4cccc(c4)C(O)=O)c(Cl)c3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)c1c(c(no1)C[S@H](c2c(cccc2Cl)Cl)O)COc3ccc(c(c3)Cl)\C=C\c4cccc(c4)C(=O)O
SMILES	OpenEye OEToolkits	1.5.0	CC(C)c1c(c(no1)CS(c2c(cccc2Cl)Cl)O)COc3ccc(c(c3)Cl)C=Cc4cccc(c4)C(=O)O
InChI	InChI	1.03	InChI=1S/C29H26Cl3NO5S/c1-17(2)27-22(26(33-38-27)16-39(36)28-23(30)7-4-8-24(28)31)15-37-21-12-11-19(25(32)14-21)10-9-18-5-3-6-20(13-18)29(34)35/h3-14,17,36,39H,15-16H2,1-2H3,(H,34,35)/b10-9+
InChIKey	InChI	1.03	MUAOISKUROHRCK-MDZDMXLPSA-N

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PDB entries from 2024-07-10

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