Chemical Components in the PDB

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CQ5 : Summary

Code

CQ5

One-letter code

X

Molecule name

3-[[4-oxidanyl-1-[(3~{R})-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-[[4-oxidanyl-1-[(3~{R})-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one

Formula

C26 H37 N5 O3

Formal charge

0

Molecular weight

467.604 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](CC(=O)N1CCC(O)(CC1)CN2C=NC(=CC2=O)NCCN3CCCC3)c4ccccc4
SMILES OpenEye OEToolkits 2.0.6 CC(CC(=O)N1CCC(CC1)(CN2C=NC(=CC2=O)NCCN3CCCC3)O)c4ccccc4
Canonical SMILES CACTVS 3.385 C[C@H](CC(=O)N1CCC(O)(CC1)CN2C=NC(=CC2=O)NCCN3CCCC3)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H](CC(=O)N1CCC(CC1)(CN2C=NC(=CC2=O)NCCN3CCCC3)O)c4ccccc4

IUPAC InChI

InChI=1S/C26H37N5O3/c1-21(22-7-3-2-4-8-22)17-24(32)30-14-9-26(34,10-15-30)19-31-20-28-23(18-25(31)33)27-11-16-29-12-5-6-13-29/h2-4,7-8,18,20-21,27,34H,5-6,9-17,19H2,1H3/t21-/m1/s1

IUPAC InChI key

VJDZJAUBPMXVAF-OAQYLSRUSA-N
CQ5

wwPDB Information

Atom count

71 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-12-01

Last modified at

2018-04-06

Status

Released

Obsoleted

Not Assigned