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Summary Geometry Related PDB entries

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Summary

Name:	3-chloro-N-[(2E)-4-methoxy-4-oxobut-2-enoyl]-L-tyrosine
Synonyms:	(+)-Xylariamide A
Formula:	C14 H14 Cl N O6
Formal charge:	0
Formula weight:	327.717 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-chloro-N-[(2E)-4-methoxy-4-oxobut-2-enoyl]-L-tyrosine
OpenEye OEToolkits	1.7.0	(2S)-3-(3-chloro-4-hydroxy-phenyl)-2-[[(E)-4-methoxy-4-oxo-but-2-enoyl]amino]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(ccc1O)CC(C(=O)O)NC(=O)\C=C\C(=O)OC
SMILES_CANONICAL	CACTVS	3.370	COC(=O)\C=C\C(=O)N[C@@H](Cc1ccc(O)c(Cl)c1)C(O)=O
SMILES	CACTVS	3.370	COC(=O)C=CC(=O)N[CH](Cc1ccc(O)c(Cl)c1)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	COC(=O)/C=C/C(=O)N[C@@H](Cc1ccc(c(c1)Cl)O)C(=O)O
SMILES	OpenEye OEToolkits	1.7.0	COC(=O)C=CC(=O)NC(Cc1ccc(c(c1)Cl)O)C(=O)O
InChI	InChI	1.03	InChI=1S/C14H14ClNO6/c1-22-13(19)5-4-12(18)16-10(14(20)21)7-8-2-3-11(17)9(15)6-8/h2-6,10,17H,7H2,1H3,(H,16,18)(H,20,21)/b5-4+/t10-/m0/s1
InChIKey	InChI	1.03	KCOKHEIACSQLBQ-YEZKRMTDSA-N

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PDB entries from 2024-07-17

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