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Summary Geometry Related PDB entries

BJL

Summary

Name:	N-[(3R)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-L-tyrosine
Formula:	C15 H19 N O7
Formal charge:	0
Formula weight:	325.314 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(3R)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-L-tyrosine
OpenEye OEToolkits	2.0.6	(2~{S})-2-[[(3~{R})-4-ethoxy-3-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(c1ccc(cc1)O)C(C(O)=O)NC(CC(O)C(OCC)=O)=O
InChI	InChI	1.03	InChI=1S/C15H19NO7/c1-2-23-15(22)12(18)8-13(19)16-11(14(20)21)7-9-3-5-10(17)6-4-9/h3-6,11-12,17-18H,2,7-8H2,1H3,(H,16,19)(H,20,21)/t11-,12+/m0/s1
InChIKey	InChI	1.03	NGFYRWHZMJJCIF-NWDGAFQWSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOC(=O)[C@H](O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
SMILES	CACTVS	3.385	CCOC(=O)[CH](O)CC(=O)N[CH](Cc1ccc(O)cc1)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCOC(=O)[C@@H](CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O)O
SMILES	OpenEye OEToolkits	2.0.6	CCOC(=O)C(CC(=O)NC(Cc1ccc(cc1)O)C(=O)O)O

222415

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