Chemical Components in the PDB

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6X2 : Summary

Code

6X2

One-letter code

X

Molecule name

1-[[4-fluoranyl-3-[(3R)-3-methyl-4-propyl-piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 1-[[4-fluoranyl-3-[(3~{R})-3-methyl-4-propyl-piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione

Formula

C24 H27 F N4 O3

Formal charge

0

Molecular weight

438.495 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCN1CCN(C[CH]1C)C(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F
SMILES OpenEye OEToolkits 2.0.5 CCCN1CCN(CC1C)C(=O)c2cc(ccc2F)CN3c4ccccc4C(=O)NC3=O
Canonical SMILES CACTVS 3.385 CCCN1CCN(C[C@H]1C)C(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F
Canonical SMILES OpenEye OEToolkits 2.0.5 CCCN1CCN(C[C@H]1C)C(=O)c2cc(ccc2F)CN3c4ccccc4C(=O)NC3=O

IUPAC InChI

InChI=1S/C24H27FN4O3/c1-3-10-27-11-12-28(14-16(27)2)23(31)19-13-17(8-9-20(19)25)15-29-21-7-5-4-6-18(21)22(30)26-24(29)32/h4-9,13,16H,3,10-12,14-15H2,1-2H3,(H,26,30,32)/t16-/m1/s1

IUPAC InChI key

LVZZNRAHJDTKAL-MRXNPFEDSA-N
6X2

wwPDB Information

Atom count

59 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-07-12

Last modified at

2016-12-09

Status

Released

Obsoleted

Not Assigned