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Summary Geometry Related PDB entries

NWD

Summary

Name:	3-(5-nitro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alanine
Synonyms:	nitrowillardiine
Formula:	C7 H8 N4 O6
Formal charge:	0
Formula weight:	244.162 Da
Component type:	L-peptide linking

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-(5-nitro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alanine
OpenEye OEToolkits	1.7.2	(2S)-2-azanyl-3-[5-nitro-2,4-bis(oxidanylidene)pyrimidin-1-yl]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(N)CN1C=C(C(=O)NC1=O)[N+]([O-])=O
SMILES_CANONICAL	CACTVS	3.370	N[C@@H](CN1C=C(C(=O)NC1=O)[N+]([O-])=O)C(O)=O
SMILES	CACTVS	3.370	N[CH](CN1C=C(C(=O)NC1=O)[N+]([O-])=O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	C1=C(C(=O)NC(=O)N1C[C@@H](C(=O)O)N)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	1.7.2	C1=C(C(=O)NC(=O)N1CC(C(=O)O)N)[N+](=O)[O-]
InChI	InChI	1.03	InChI=1S/C7H8N4O6/c8-3(6(13)14)1-10-2-4(11(16)17)5(12)9-7(10)15/h2-3H,1,8H2,(H,13,14)(H,9,12,15)/t3-/m0/s1
InChIKey	InChI	1.03	IEBVITXSHAFLJR-VKHMYHEASA-N

219140

PDB entries from 2024-05-01

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