Chemical Components in the PDB

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RLT : Summary

Code

RLT

One-letter code

X

Molecule name

N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-(1-methyl-1-{[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino}ethyl)-6-oxo-1,6-di hydropyrimidine-4-carboxamide

Synonyms

RALTEGRAVIR, MK0518

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxo-pyrimidin-2-yl]propan-2-yl]-5-methyl-1,3,4-oxadiazole-2-carboxamide

Formula

C20 H21 F N6 O5

Formal charge

0

Molecular weight

444.416 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 CN1C(=O)C(=C(N=C1C(C)(C)NC(=O)c2oc(C)nn2)C(=O)NCc3ccc(F)cc3)O
SMILES OpenEye OEToolkits 1.7.0 Cc1nnc(o1)C(=O)NC(C)(C)C2=NC(=C(C(=O)N2C)O)C(=O)NCc3ccc(cc3)F
Canonical SMILES CACTVS 3.352 CN1C(=O)C(=C(N=C1C(C)(C)NC(=O)c2oc(C)nn2)C(=O)NCc3ccc(F)cc3)O
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1nnc(o1)C(=O)NC(C)(C)C2=NC(=C(C(=O)N2C)O)C(=O)NCc3ccc(cc3)F

IUPAC InChI

InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)

IUPAC InChI key

CZFFBEXEKNGXKS-UHFFFAOYSA-N
RLT

wwPDB Information

Atom count

53 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2009-12-28

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned