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Summary Geometry Related PDB entries

A1A46

Summary

Name:	(2S)-2-{[(2S,3S)-1,3-dihydroxy-4-oxopentan-2-yl]amino}-3-(4-hydroxyphenyl)propanoic acid
Formula:	C14 H19 N O6
Formal charge:	0
Formula weight:	297.304 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(2S)-2-{[(2S,3S)-1,3-dihydroxy-4-oxopentan-2-yl]amino}-3-(4-hydroxyphenyl)propanoic acid (non-preferred name)
OpenEye OEToolkits	3.1.0.0	(2~{S})-2-[[(2~{S},3~{S})-1,3-bis(oxidanyl)-4-oxidanylidene-pentan-2-yl]amino]-3-(4-hydroxyphenyl)propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Oc1ccc(CC(NC(CO)C(O)C(C)=O)C(=O)O)cc1
InChI	InChI	1.06	InChI=1S/C14H19NO6/c1-8(17)13(19)12(7-16)15-11(14(20)21)6-9-2-4-10(18)5-3-9/h2-5,11-13,15-16,18-19H,6-7H2,1H3,(H,20,21)/t11-,12-,13+/m0/s1
InChIKey	InChI	1.06	FFYADCDWUVDZPP-RWMBFGLXSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)[C@@H](O)[C@H](CO)N[C@@H](Cc1ccc(O)cc1)C(O)=O
SMILES	CACTVS	3.385	CC(=O)[CH](O)[CH](CO)N[CH](Cc1ccc(O)cc1)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(=O)[C@H]([C@H](CO)N[C@@H](Cc1ccc(cc1)O)C(=O)O)O
SMILES	OpenEye OEToolkits	3.1.0.0	CC(=O)C(C(CO)NC(Cc1ccc(cc1)O)C(=O)O)O

247947

PDB entries from 2026-01-21

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