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Summary Geometry Related PDB entries

LX2

Summary

Name:	[4-(3-{[2-chloro-3-(trifluoromethyl)benzyl](2,2-diphenylethyl)amino}propoxy)-1H-indol-1-yl]acetic acid
Formula:	C35 H32 Cl F3 N2 O3
Formal charge:	0
Formula weight:	621.088 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	[4-(3-{[2-chloro-3-(trifluoromethyl)benzyl](2,2-diphenylethyl)amino}propoxy)-1H-indol-1-yl]acetic acid
OpenEye OEToolkits	1.5.0	2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC(F)(F)c1cccc(c1Cl)CN(CC(c2ccccc2)c3ccccc3)CCCOc4cccc5c4ccn5CC(=O)O
SMILES_CANONICAL	CACTVS	3.341	OC(=O)Cn1ccc2c(OCCCN(CC(c3ccccc3)c4ccccc4)Cc5cccc(c5Cl)C(F)(F)F)cccc12
SMILES	CACTVS	3.341	OC(=O)Cn1ccc2c(OCCCN(CC(c3ccccc3)c4ccccc4)Cc5cccc(c5Cl)C(F)(F)F)cccc12
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)C(C[N@](CCCOc2cccc3c2ccn3CC(=O)O)Cc4cccc(c4Cl)C(F)(F)F)c5ccccc5
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)C(CN(CCCOc2cccc3c2ccn3CC(=O)O)Cc4cccc(c4Cl)C(F)(F)F)c5ccccc5
InChI	InChI	1.03	InChI=1S/C35H32ClF3N2O3/c36-34-27(14-7-15-30(34)35(37,38)39)22-40(23-29(25-10-3-1-4-11-25)26-12-5-2-6-13-26)19-9-21-44-32-17-8-16-31-28(32)18-20-41(31)24-33(42)43/h1-8,10-18,20,29H,9,19,21-24H2,(H,42,43)
InChIKey	InChI	1.03	RHWNXOWPCIQOAH-UHFFFAOYSA-N

225681

건을2024-10-02부터공개중

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