Chemical Components in the PDB

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48E : Summary

Code

48E

One-letter code

X

Molecule name

5'-deoxy-5'-{[(2R)-3-hydroxy-2-(4-phenyl-1H-1,2,3-triazol-1-yl)propanoyl]amino}uridine

Systematic names

ProgramVersionName
ACDLabs 12.01 5'-deoxy-5'-{[(2R)-3-hydroxy-2-(4-phenyl-1H-1,2,3-triazol-1-yl)propanoyl]amino}uridine
OpenEye OEToolkits 1.9.2 (2R)-N-[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-3-oxidanyl-2-(4-phenyl-1,2,3-triazol-1-yl)propanamide

Formula

C20 H22 N6 O7

Formal charge

0

Molecular weight

458.425 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)CNC(=O)C(n4nnc(c3ccccc3)c4)CO
SMILES CACTVS 3.385 OC[CH](n1cc(nn1)c2ccccc2)C(=O)NC[CH]3O[CH]([CH](O)[CH]3O)N4C=CC(=O)NC4=O
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)c2cn(nn2)C(CO)C(=O)NCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O
Canonical SMILES CACTVS 3.385 OC[C@@H](n1cc(nn1)c2ccccc2)C(=O)NC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)c2cn(nn2)[C@H](CO)C(=O)NC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O

IUPAC InChI

InChI=1S/C20H22N6O7/c27-10-13(26-9-12(23-24-26)11-4-2-1-3-5-11)18(31)21-8-14-16(29)17(30)19(33-14)25-7-6-15(28)22-20(25)32/h1-7,9,13-14,16-17,19,27,29-30H,8,10H2,(H,21,31)(H,22,28,32)/t13-,14-,16-,17-,19-/m1/s1

IUPAC InChI key

FHKBVNPNDGIXHL-RKVZRBGQSA-N
48E

wwPDB Information

Atom count

55 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-02-12

Last modified at

2015-09-11

Status

Released

Obsoleted

Not Assigned