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Chemical Components in the PDB

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G4J : Summary

Code

G4J

One-letter code

X

Molecule name

[(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

Systematic names

ProgramVersionName
ACDLabs 12.01 [(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
OpenEye OEToolkits 2.0.6 [(1~{S})-2,2-bis(fluoranyl)cyclopropyl]-[(1~{R},5~{S})-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

Formula

C18 H21 F2 N7 O

Formal charge

0

Molecular weight

389.402 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(c1nc(ccn1)N2CC3N(C(C2)CC3)C(C4C(F)(C4)F)=O)c5cnn(C)c5
SMILES CACTVS 3.385 Cn1cc(Nc2nccc(n2)N3C[CH]4CC[CH](C3)N4C(=O)[CH]5CC5(F)F)cn1
SMILES OpenEye OEToolkits 2.0.6 Cn1cc(cn1)Nc2nccc(n2)N3CC4CCC(C3)N4C(=O)C5CC5(F)F
Canonical SMILES CACTVS 3.385 Cn1cc(Nc2nccc(n2)N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]5CC5(F)F)cn1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cn1cc(cn1)Nc2nccc(n2)N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]5CC5(F)F

IUPAC InChI

InChI=1S/C18H21F2N7O/c1-25-8-11(7-22-25)23-17-21-5-4-15(24-17)26-9-12-2-3-13(10-26)27(12)16(28)14-6-18(14,19)20/h4-5,7-8,12-14H,2-3,6,9-10H2,1H3,(H,21,23,24)/t12-,13+,14-/m0/s1

IUPAC InChI key

BUWBRTXGQRBBHG-MJBXVCDLSA-N
G4J

wwPDB Information

Atom count

49 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-04

Last modified at

2018-08-24

Status

Released

Obsoleted

Not Assigned