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Summary Geometry Related PDB entries

48I

Summary

Name:	[3-(4-chloro-3-nitrobenzyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl]acetic acid
Formula:	C13 H10 Cl N3 O6
Formal charge:	0
Formula weight:	339.688 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[3-(4-chloro-3-nitrobenzyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl]acetic acid
OpenEye OEToolkits	1.9.2	2-[3-[(4-chloranyl-3-nitro-phenyl)methyl]-2,4-bis(oxidanylidene)pyrimidin-1-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[O-][N+](=O)c1c(Cl)ccc(c1)CN2C(=O)C=CN(C2=O)CC(=O)O
InChI	InChI	1.03	InChI=1S/C13H10ClN3O6/c14-9-2-1-8(5-10(9)17(22)23)6-16-11(18)3-4-15(13(16)21)7-12(19)20/h1-5H,6-7H2,(H,19,20)
InChIKey	InChI	1.03	SRSCMKAWNIMFBH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)CN1C=CC(=O)N(Cc2ccc(Cl)c(c2)[N+]([O-])=O)C1=O
SMILES	CACTVS	3.385	OC(=O)CN1C=CC(=O)N(Cc2ccc(Cl)c(c2)[N+]([O-])=O)C1=O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(c(cc1CN2C(=O)C=CN(C2=O)CC(=O)O)[N+](=O)[O-])Cl
SMILES	OpenEye OEToolkits	1.9.2	c1cc(c(cc1CN2C(=O)C=CN(C2=O)CC(=O)O)[N+](=O)[O-])Cl

221051

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