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Summary Geometry Related PDB entries

NSF

Summary

Name:	N-[(3R,4R)-4-aminooxolan-3-yl]-N-[(5-iodo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]glycine
Formula:	C12 H15 I N4 O6
Formal charge:	0
Formula weight:	438.175 Da
Component type:	peptide-like

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(3R,4R)-4-aminooxolan-3-yl]-N-[(5-iodo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]glycine
OpenEye OEToolkits	2.0.7	2-[[(3~{R},4~{R})-4-azanyloxolan-3-yl]-[2-[5-iodanyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]ethanoyl]amino]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC(=O)CN(C1COCC1N)C(=O)CN1C=C(I)C(=O)NC1=O
InChI	InChI	1.03	InChI=1S/C12H15IN4O6/c13-6-1-16(12(22)15-11(6)21)2-9(18)17(3-10(19)20)8-5-23-4-7(8)14/h1,7-8H,2-5,14H2,(H,19,20)(H,15,21,22)/t7-,8-/m0/s1
InChIKey	InChI	1.03	ZIWCTTLPOMQDJH-YUMQZZPRSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@H]1COC[C@@H]1N(CC(O)=O)C(=O)CN2C=C(I)C(=O)NC2=O
SMILES	CACTVS	3.385	N[CH]1COC[CH]1N(CC(O)=O)C(=O)CN2C=C(I)C(=O)NC2=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C1[C@@H]([C@H](CO1)N(CC(=O)O)C(=O)CN2C=C(C(=O)NC2=O)I)N
SMILES	OpenEye OEToolkits	2.0.7	C1C(C(CO1)N(CC(=O)O)C(=O)CN2C=C(C(=O)NC2=O)I)N

222415

건을2024-07-10부터공개중

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