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Summary Geometry Related PDB entries

TE1

Summary

Name:	(2Z)-3-{2-hydroxy-5-[(1S)-1-hydroxy-3-methylbutyl]-4-methoxyphenyl}prop-2-enoic acid
Formula:	C15 H20 O5
Formal charge:	0
Formula weight:	280.316 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2Z)-3-{2-hydroxy-5-[(1S)-1-hydroxy-3-methylbutyl]-4-methoxyphenyl}prop-2-enoic acid
OpenEye OEToolkits	1.7.0	(Z)-3-[2-hydroxy-5-[(1S)-1-hydroxy-3-methyl-butyl]-4-methoxy-phenyl]prop-2-enoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)\C=C/c1c(O)cc(OC)c(c1)C(O)CC(C)C
SMILES_CANONICAL	CACTVS	3.370	COc1cc(O)c(\C=C/C(O)=O)cc1[C@@H](O)CC(C)C
SMILES	CACTVS	3.370	COc1cc(O)c(C=CC(O)=O)cc1[CH](O)CC(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CC(C)C[C@@H](c1cc(c(cc1OC)O)/C=C\C(=O)O)O
SMILES	OpenEye OEToolkits	1.7.0	CC(C)CC(c1cc(c(cc1OC)O)C=CC(=O)O)O
InChI	InChI	1.03	InChI=1S/C15H20O5/c1-9(2)6-13(17)11-7-10(4-5-15(18)19)12(16)8-14(11)20-3/h4-5,7-9,13,16-17H,6H2,1-3H3,(H,18,19)/b5-4-/t13-/m0/s1
InChIKey	InChI	1.03	KXEZMFMTEVLUPQ-ZFDPJTLLSA-N

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