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Summary Geometry Related PDB entries

3OZ

Summary

Name:	[4-({(1S)-1-[(2,4-dichlorophenyl)carbamoyl]-1,3-dihydro-2H-isoindol-2-yl}methyl)-2-methylphenoxy]acetic acid
Formula:	C25 H22 Cl2 N2 O4
Formal charge:	0
Formula weight:	485.359 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[4-({(1S)-1-[(2,4-dichlorophenyl)carbamoyl]-1,3-dihydro-2H-isoindol-2-yl}methyl)-2-methylphenoxy]acetic acid
OpenEye OEToolkits	1.7.0	2-[4-[[(1S,2R)-1-[(2,4-dichlorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]methyl]-2-methyl-phenoxy]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(c(Cl)c1)NC(=O)C3c2ccccc2CN3Cc4ccc(OCC(=O)O)c(c4)C
SMILES_CANONICAL	CACTVS	3.370	Cc1cc(CN2Cc3ccccc3[C@H]2C(=O)Nc4ccc(Cl)cc4Cl)ccc1OCC(O)=O
SMILES	CACTVS	3.370	Cc1cc(CN2Cc3ccccc3[CH]2C(=O)Nc4ccc(Cl)cc4Cl)ccc1OCC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	Cc1cc(ccc1OCC(=O)O)C[N@@]2Cc3ccccc3[C@H]2C(=O)Nc4ccc(cc4Cl)Cl
SMILES	OpenEye OEToolkits	1.7.0	Cc1cc(ccc1OCC(=O)O)CN2Cc3ccccc3C2C(=O)Nc4ccc(cc4Cl)Cl
InChI	InChI	1.03	InChI=1S/C25H22Cl2N2O4/c1-15-10-16(6-9-22(15)33-14-23(30)31)12-29-13-17-4-2-3-5-19(17)24(29)25(32)28-21-8-7-18(26)11-20(21)27/h2-11,24H,12-14H2,1H3,(H,28,32)(H,30,31)/t24-/m0/s1
InChIKey	InChI	1.03	MRCUMHGGUAFXSG-DEOSSOPVSA-N

227111

数据于2024-11-06公开中

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