Chemical Components in the PDB

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VXY : Summary

Code

VXY

One-letter code

X

Molecule name

2,2-difluoroethyl (3S)-3-{[2'-amino-5-fluoro-2-(morpholin-4-yl)[4,5'-bipyrimidin]-6-yl]amino}-3-(hydroxymethyl)pyrrolidine-1-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 2,2-difluoroethyl (3S)-3-{[2'-amino-5-fluoro-2-(morpholin-4-yl)[4,5'-bipyrimidin]-6-yl]amino}-3-(hydroxymethyl)pyrrolidine-1-carboxylate
OpenEye OEToolkits 2.0.7 2,2-bis(fluoranyl)ethyl (3~{S})-3-[[6-(2-azanylpyrimidin-5-yl)-5-fluoranyl-2-morpholin-4-yl-pyrimidin-4-yl]amino]-3-(hydroxymethyl)pyrrolidine-1-carboxylate

Formula

C20 H25 F3 N8 O4

Formal charge

0

Molecular weight

498.459 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(cnc(n1)N)c3c(c(nc(N2CCOCC2)n3)NC4(CCN(C(OCC(F)F)=O)C4)CO)F
SMILES CACTVS 3.385 Nc1ncc(cn1)c2nc(nc(N[C]3(CO)CCN(C3)C(=O)OCC(F)F)c2F)N4CCOCC4
SMILES OpenEye OEToolkits 2.0.7 c1c(cnc(n1)N)c2c(c(nc(n2)N3CCOCC3)NC4(CCN(C4)C(=O)OCC(F)F)CO)F
Canonical SMILES CACTVS 3.385 Nc1ncc(cn1)c2nc(nc(N[C@@]3(CO)CCN(C3)C(=O)OCC(F)F)c2F)N4CCOCC4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c(cnc(n1)N)c2c(c(nc(n2)N3CCOCC3)N[C@]4(CCN(C4)C(=O)OCC(F)F)CO)F

IUPAC InChI

InChI=1S/C20H25F3N8O4/c21-13(22)9-35-19(33)31-2-1-20(10-31,11-32)29-16-14(23)15(12-7-25-17(24)26-8-12)27-18(28-16)30-3-5-34-6-4-30/h7-8,13,32H,1-6,9-11H2,(H2,24,25,26)(H,27,28,29)/t20-/m0/s1

IUPAC InChI key

RTOREZYNLPQUKM-FQEVSTJZSA-N
VXY

wwPDB Information

Atom count

60 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-09-21

Last modified at

2021-01-01

Status

Released

Obsoleted

Not Assigned