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Summary Geometry Related PDB entries

A1CE6

Summary

Name:	[(1E)-3-(3,5-dichloro-N-hydroxybenzamido)prop-1-en-1-yl]phosphonic acid
Formula:	C10 H10 Cl2 N O5 P
Formal charge:	0
Formula weight:	326.07 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	[(1E)-3-(3,5-dichloro-N-hydroxybenzamido)prop-1-en-1-yl]phosphonic acid
OpenEye OEToolkits	3.1.0.0	[(~{E})-3-[[3,5-bis(chloranyl)phenyl]carbonyl-oxidanyl-amino]prop-1-enyl]phosphonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1cc(cc(Cl)c1)C(=O)N(O)C/C=C/P(=O)(O)O
InChI	InChI	1.06	InChI=1S/C10H10Cl2NO5P/c11-8-4-7(5-9(12)6-8)10(14)13(15)2-1-3-19(16,17)18/h1,3-6,15H,2H2,(H2,16,17,18)/b3-1+
InChIKey	InChI	1.06	JMOLQJRKPHLRKL-HNQUOIGGSA-N
SMILES_CANONICAL	CACTVS	3.385	ON(C\C=C\[P](O)(O)=O)C(=O)c1cc(Cl)cc(Cl)c1
SMILES	CACTVS	3.385	ON(CC=C[P](O)(O)=O)C(=O)c1cc(Cl)cc(Cl)c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c(cc(cc1Cl)Cl)C(=O)N(C/C=C/P(=O)(O)O)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1c(cc(cc1Cl)Cl)C(=O)N(CC=CP(=O)(O)O)O

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