Chemical Components in the PDB

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MVQ : Summary

Code

MVQ

One-letter code

X

Molecule name

(2~{R})-1-[6-methyl-5-(oxan-4-yl)-7-oxidanylidene-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-~{N}-(phenylmethyl)pyrrolidine-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{R})-1-[6-methyl-5-(oxan-4-yl)-7-oxidanylidene-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-~{N}-(phenylmethyl)pyrrolidine-2-carboxamide

Formula

C23 H27 N5 O3 S

Formal charge

0

Molecular weight

453.557 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1C(=O)c2nc(sc2N=C1C3CCOCC3)N4CCC[CH]4C(=O)NCc5ccccc5
SMILES OpenEye OEToolkits 2.0.7 CN1C(=O)c2c(sc(n2)N3CCCC3C(=O)NCc4ccccc4)N=C1C5CCOCC5
Canonical SMILES CACTVS 3.385 CN1C(=O)c2nc(sc2N=C1C3CCOCC3)N4CCC[C@@H]4C(=O)NCc5ccccc5
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1C(=O)c2c(sc(n2)N3CCC[C@@H]3C(=O)NCc4ccccc4)N=C1C5CCOCC5

IUPAC InChI

InChI=1S/C23H27N5O3S/c1-27-19(16-9-12-31-13-10-16)26-21-18(22(27)30)25-23(32-21)28-11-5-8-17(28)20(29)24-14-15-6-3-2-4-7-15/h2-4,6-7,16-17H,5,8-14H2,1H3,(H,24,29)/t17-/m1/s1

IUPAC InChI key

FYUIPOUZYCBCCU-QGZVFWFLSA-N
MVQ

wwPDB Information

Atom count

59 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-10-25

Last modified at

2020-02-28

Status

Released

Obsoleted

Not Assigned