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Summary Geometry Related PDB entries

TD1

Summary

Name:	O-[(2S)-2-amino-3-hydroxypropanoyl]-N-(2,3-dihydroxybenzoyl)-L-serine
Formula:	C13 H16 N2 O8
Formal charge:	0
Formula weight:	328.275 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	O-[(2S)-2-amino-3-hydroxypropanoyl]-N-(2,3-dihydroxybenzoyl)-L-serine
OpenEye OEToolkits	1.7.2	(2S)-3-[(2S)-2-azanyl-3-oxidanyl-propanoyl]oxy-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(NC(=O)c1cccc(O)c1O)COC(=O)C(N)CO
InChI	InChI	1.03	InChI=1S/C13H16N2O8/c14-7(4-16)13(22)23-5-8(12(20)21)15-11(19)6-2-1-3-9(17)10(6)18/h1-3,7-8,16-18H,4-5,14H2,(H,15,19)(H,20,21)/t7-,8-/m0/s1
InChIKey	InChI	1.03	NNOZTAPXJBUXBD-YUMQZZPRSA-N
SMILES_CANONICAL	CACTVS	3.370	N[C@@H](CO)C(=O)OC[C@H](NC(=O)c1cccc(O)c1O)C(O)=O
SMILES	CACTVS	3.370	N[CH](CO)C(=O)OC[CH](NC(=O)c1cccc(O)c1O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	c1cc(c(c(c1)O)O)C(=O)N[C@@H](COC(=O)[C@H](CO)N)C(=O)O
SMILES	OpenEye OEToolkits	1.7.2	c1cc(c(c(c1)O)O)C(=O)NC(COC(=O)C(CO)N)C(=O)O

222036

數據於2024-07-03公開中

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