P1J

N-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-beta-alanine

Created:	2019-07-23
Last modified:	2020-04-01

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1 entries where P1J is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	25
Chiral Atom Count	0
Bond Count	25
Aromatic Bond Count	0

2D diagram of P1J

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Chemical Component Summary
Name	N-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-beta-alanine
Systematic Name (OpenEye OEToolkits)	3-[[2,4-bis(oxidanylidene)-1~{H}-pyrimidin-6-yl]carbonylamino]propanoic acid
Formula	C₈ H₉ N₃ O₅
Molecular Weight	227.174
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(C(O)=O)CNC(C=1NC(=O)NC(C=1)=O)=O
SMILES	CACTVS	3.385	OC(=O)CCNC(=O)C1=CC(=O)NC(=O)N1
SMILES	OpenEye OEToolkits	2.0.7	C1=C(NC(=O)NC1=O)C(=O)NCCC(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)CCNC(=O)C1=CC(=O)NC(=O)N1
Canonical SMILES	OpenEye OEToolkits	2.0.7	C1=C(NC(=O)NC1=O)C(=O)NCCC(=O)O
InChI	InChI	1.03	InChI=1S/C8H9N3O5/c12-5-3-4(10-8(16)11-5)7(15)9-2-1-6(13)14/h3H,1-2H2,(H,9,15)(H,13,14)(H2,10,11,12,16)
InChIKey	InChI	1.03	HLVBXSGXJVQJGW-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	1272738, 5292555

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