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Summary Geometry Related PDB entries

UBC

Summary

Name:	(S)-1-(2-AMINO-2-CARBOXYETHYL)-3-(2-CARBOXYBENZYL)PYRIMIDINE-2,4-DIONE
Formula:	C15 H15 N3 O6
Formal charge:	0
Formula weight:	333.296 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-({3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl}methyl)benzoic acid
OpenEye OEToolkits	1.5.0	2-[[3-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-2,6-dioxo-pyrimidin-1-yl]methyl]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)c1ccccc1CN2C(=O)C=CN(C2=O)CC(N)C(=O)O
SMILES_CANONICAL	CACTVS	3.341	N[C@@H](CN1C=CC(=O)N(Cc2ccccc2C(O)=O)C1=O)C(O)=O
SMILES	CACTVS	3.341	N[CH](CN1C=CC(=O)N(Cc2ccccc2C(O)=O)C1=O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(c(c1)CN2C(=O)C=CN(C2=O)C[C@@H](C(=O)O)N)C(=O)O
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(c(c1)CN2C(=O)C=CN(C2=O)CC(C(=O)O)N)C(=O)O
InChI	InChI	1.03	InChI=1S/C15H15N3O6/c16-11(14(22)23)8-17-6-5-12(19)18(15(17)24)7-9-3-1-2-4-10(9)13(20)21/h1-6,11H,7-8,16H2,(H,20,21)(H,22,23)/t11-/m0/s1
InChIKey	InChI	1.03	UUIYULWYHDSXHL-NSHDSACASA-N

223532

건을2024-08-07부터공개중

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