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Summary Geometry PCM/PTM Related PDB entries

X5V

Summary

Name:	N-(2,3-dihydroxybenzoyl)-4-(4-nitrophenyl)-L-threonine
Formula:	C17 H16 N2 O8
Formal charge:	0
Formula weight:	376.318 Da
Component type:	L-peptide NH3 amino terminus

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	N-(2,3-dihydroxybenzoyl)-4-(4-nitrophenyl)-L-threonine
OpenEye OEToolkits	3.1.0.0	(2~{S},3~{R})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-4-(4-nitrophenyl)-3-oxidanyl-butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Oc1c(cccc1O)C(=O)NC(C(=O)O)C(O)Cc1ccc(cc1)[N+]([O-])=O
InChI	InChI	1.06	InChI=1S/C17H16N2O8/c20-12-3-1-2-11(15(12)22)16(23)18-14(17(24)25)13(21)8-9-4-6-10(7-5-9)19(26)27/h1-7,13-14,20-22H,8H2,(H,18,23)(H,24,25)/t13-,14+/m1/s1
InChIKey	InChI	1.06	IKEPVTXZQSIGBO-KGLIPLIRSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@H](Cc1ccc(cc1)[N+]([O-])=O)[C@H](NC(=O)c2cccc(O)c2O)C(O)=O
SMILES	CACTVS	3.385	O[CH](Cc1ccc(cc1)[N+]([O-])=O)[CH](NC(=O)c2cccc(O)c2O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(c(c(c1)O)O)C(=O)N[C@@H]([C@@H](Cc2ccc(cc2)[N+](=O)[O-])O)C(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(c(c(c1)O)O)C(=O)NC(C(Cc2ccc(cc2)[N+](=O)[O-])O)C(=O)O

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PDB entries from 2026-05-13

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