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Summary Geometry Related PDB entries

HKE

Summary

Name:	propan-2-yl (2~{S})-2-[[2,6-bis(chloranyl)phenyl]-(furan-2-ylcarbonyl)amino]propanoate
Formula:	C17 H17 Cl2 N O4
Formal charge:	0
Formula weight:	370.227 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	propan-2-yl (2~{S})-2-[[2,6-bis(chloranyl)phenyl]-(furan-2-ylcarbonyl)amino]propanoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C17H17Cl2NO4/c1-10(2)24-17(22)11(3)20(16(21)14-8-5-9-23-14)15-12(18)6-4-7-13(15)19/h4-11H,1-3H3/t11-/m0/s1
InChIKey	InChI	1.03	QVXCXYZAVANRBK-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)OC(=O)[C@H](C)N(C(=O)c1occc1)c2c(Cl)cccc2Cl
SMILES	CACTVS	3.385	CC(C)OC(=O)[CH](C)N(C(=O)c1occc1)c2c(Cl)cccc2Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[C@@H](C(=O)OC(C)C)N(c1c(cccc1Cl)Cl)C(=O)c2ccco2
SMILES	OpenEye OEToolkits	2.0.6	CC(C)OC(=O)C(C)N(c1c(cccc1Cl)Cl)C(=O)c2ccco2

218500

PDB entries from 2024-04-17

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