Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

R4V : Summary

Code

R4V

One-letter code

X

Molecule name

(1S)-2,2-difluoro-N-[(1S,5R,6R)-3-{5-fluoro-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S)-2,2-difluoro-N-[(1S,5R,6R)-3-{5-fluoro-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide
OpenEye OEToolkits 2.0.7 (1~{S})-2,2-bis(fluoranyl)-~{N}-[(1~{S},5~{R},6~{R})-3-[5-fluoranyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide

Formula

C18 H20 F3 N7 O

Formal charge

0

Molecular weight

407.393 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(ncc(c1N3CC2C(C2C)(C3)NC(C4C(F)(C4)F)=O)F)Nc5cn(nc5)C
SMILES CACTVS 3.385 C[CH]1[CH]2CN(C[C]12NC(=O)[CH]3CC3(F)F)c4nc(Nc5cnn(C)c5)ncc4F
SMILES OpenEye OEToolkits 2.0.7 CC1C2C1(CN(C2)c3c(cnc(n3)Nc4cnn(c4)C)F)NC(=O)C5CC5(F)F
Canonical SMILES CACTVS 3.385 C[C@@H]1[C@@H]2CN(C[C@]12NC(=O)[C@@H]3CC3(F)F)c4nc(Nc5cnn(C)c5)ncc4F
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]1[C@H]2[C@@]1(CN(C2)c3c(cnc(n3)Nc4cnn(c4)C)F)NC(=O)[C@@H]5CC5(F)F

IUPAC InChI

InChI=1S/C18H20F3N7O/c1-9-12-7-28(8-17(9,12)26-15(29)11-3-18(11,20)21)14-13(19)5-22-16(25-14)24-10-4-23-27(2)6-10/h4-6,9,11-12H,3,7-8H2,1-2H3,(H,26,29)(H,22,24,25)/t9-,11+,12+,17+/m1/s1

IUPAC InChI key

VFTQZQGHFFDMQS-RSNHQYPWSA-N
R4V

wwPDB Information

Atom count

49 (29 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