Chemical Components in the PDB

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R5D : Summary

Code

R5D

One-letter code

X

Molecule name

(1R,2R)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,2R)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide
OpenEye OEToolkits 2.0.7 (1~{R},2~{R})-2-cyano-~{N}-[(1~{S},5~{R})-3-[5-fluoranyl-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide

Formula

C19 H21 F N8 O2

Formal charge

0

Molecular weight

412.421 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(c1cnn(CCO)c1)c2nc(c(cn2)F)N4CC3C(C3)(C4)NC(C5C(C5)C#N)=O
SMILES CACTVS 3.385 OCCn1cc(Nc2ncc(F)c(n2)N3C[CH]4C[C]4(C3)NC(=O)[CH]5C[CH]5C#N)cn1
SMILES OpenEye OEToolkits 2.0.7 c1c(cn(n1)CCO)Nc2ncc(c(n2)N3CC4CC4(C3)NC(=O)C5CC5C#N)F
Canonical SMILES CACTVS 3.385 OCCn1cc(Nc2ncc(F)c(n2)N3C[C@H]4C[C@]4(C3)NC(=O)[C@@H]5C[C@H]5C#N)cn1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c(cn(n1)CCO)Nc2ncc(c(n2)N3C[C@H]4C[C@]4(C3)NC(=O)[C@@H]5C[C@H]5C#N)F

IUPAC InChI

InChI=1S/C19H21FN8O2/c20-15-7-22-18(24-13-6-23-28(9-13)1-2-29)25-16(15)27-8-12-4-19(12,10-27)26-17(30)14-3-11(14)5-21/h6-7,9,11-12,14,29H,1-4,8,10H2,(H,26,30)(H,22,24,25)/t11-,12+,14+,19+/m0/s1

IUPAC InChI key

OCNRQCROIYCWQL-QULAYQROSA-N
R5D

wwPDB Information

Atom count

51 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-30

Last modified at

2020-04-03

Status

Released

Obsoleted

Not Assigned