Chemical Components in the PDB

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8AM : Summary

Code

8AM

One-letter code

X

Molecule name

N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide
OpenEye OEToolkits 2.0.6 ~{N}-[(3~{R},4~{R})-4-fluoranyl-1-[6-[(3-methoxy-1-methyl-pyrazol-4-yl)amino]-9-propan-2-yl-purin-2-yl]pyrrolidin-3-yl]propanamide

Formula

C20 H28 F N9 O2

Formal charge

0

Molecular weight

445.494 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1C(NC(=O)CC)C(CN1c3nc(Nc2cn(C)nc2OC)c4c(n3)n(cn4)C(C)C)F
SMILES CACTVS 3.385 CCC(=O)N[CH]1CN(C[CH]1F)c2nc(Nc3cn(C)nc3OC)c4ncn(C(C)C)c4n2
SMILES OpenEye OEToolkits 2.0.6 CCC(=O)NC1CN(CC1F)c2nc(c3c(n2)n(cn3)C(C)C)Nc4cn(nc4OC)C
Canonical SMILES CACTVS 3.385 CCC(=O)N[C@@H]1CN(C[C@H]1F)c2nc(Nc3cn(C)nc3OC)c4ncn(C(C)C)c4n2
Canonical SMILES OpenEye OEToolkits 2.0.6 CCC(=O)N[C@@H]1CN(C[C@H]1F)c2nc(c3c(n2)n(cn3)C(C)C)Nc4cn(nc4OC)C

IUPAC InChI

InChI=1S/C20H28FN9O2/c1-6-15(31)23-13-9-29(7-12(13)21)20-25-17(24-14-8-28(4)27-19(14)32-5)16-18(26-20)30(10-22-16)11(2)3/h8,10-13H,6-7,9H2,1-5H3,(H,23,31)(H,24,25,26)/t12-,13-/m1/s1

IUPAC InChI key

MJLFLAORJNTNDV-CHWSQXEVSA-N
8AM

wwPDB Information

Atom count

60 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-01-17

Last modified at

2017-03-17

Status

Released

Obsoleted

Not Assigned