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Summary Geometry Related PDB entries

8KY

Summary

Name:	{2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenoxy}acetic acid
Formula:	C21 H23 Cl N2 O4
Formal charge:	0
Formula weight:	402.871 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	{2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenoxy}acetic acid
OpenEye OEToolkits	2.0.6	2-[2-chloranyl-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]phenoxy]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(c1cccc(\C(=C)C)c1)(C)NC(=O)Nc2cc(OCC(=O)O)c(Cl)cc2
InChI	InChI	1.03	InChI=1S/C21H23ClN2O4/c1-13(2)14-6-5-7-15(10-14)21(3,4)24-20(27)23-16-8-9-17(22)18(11-16)28-12-19(25)26/h5-11H,1,12H2,2-4H3,(H,25,26)(H2,23,24,27)
InChIKey	InChI	1.03	NIAYZIDQFFFUTN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(OCC(O)=O)c2
SMILES	CACTVS	3.385	CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(OCC(O)=O)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)OCC(=O)O)Cl
SMILES	OpenEye OEToolkits	2.0.6	CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)OCC(=O)O)Cl

227344

PDB entries from 2024-11-13

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