Chemical Components in the PDB

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X4F : Summary

Code

X4F

One-letter code

X

Molecule name

(3R,4S)-4-[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-3-ol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (3~{R},4~{S})-4-[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-3-ol

Formula

C20 H26 N6 O

Formal charge

0

Molecular weight

366.46 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH]4CNC[CH]4O)nc12
SMILES OpenEye OEToolkits 2.0.7 CC(C)c1cnn2c1nc(cc2NCc3ccccc3)NC4CNCC4O
Canonical SMILES CACTVS 3.385 CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@H]4CNC[C@H]4O)nc12
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)c1cnn2c1nc(cc2NCc3ccccc3)N[C@H]4CNC[C@H]4O

IUPAC InChI

InChI=1S/C20H26N6O/c1-13(2)15-10-23-26-19(22-9-14-6-4-3-5-7-14)8-18(25-20(15)26)24-16-11-21-12-17(16)27/h3-8,10,13,16-17,21-22,27H,9,11-12H2,1-2H3,(H,24,25)/t16-,17+/m0/s1

IUPAC InChI key

SMVTWEKPNPYGQX-DLBZAZTESA-N
X4F

wwPDB Information

Atom count

53 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-31

Last modified at

2024-03-15

Status

Released

Obsoleted

Not Assigned