Chemical Components in the PDB

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53D : Summary

Code

53D

One-letter code

X

Molecule name

1-cyclopropyl-N-[3-(dimethylamino)propyl]-7-(4-ethylpiperazin-1-yl)-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-cyclopropyl-~{N}-[3-(dimethylamino)propyl]-7-(4-ethylpiperazin-1-yl)-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxamide

Formula

C24 H34 F N5 O2

Formal charge

0

Molecular weight

443.557 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCN1CCN(CC1)c2cc3N(C=C(C(=O)NCCCN(C)C)C(=O)c3cc2F)C4CC4
SMILES OpenEye OEToolkits 2.0.7 CCN1CCN(CC1)c2cc3c(cc2F)C(=O)C(=CN3C4CC4)C(=O)NCCCN(C)C
Canonical SMILES CACTVS 3.385 CCN1CCN(CC1)c2cc3N(C=C(C(=O)NCCCN(C)C)C(=O)c3cc2F)C4CC4
Canonical SMILES OpenEye OEToolkits 2.0.7 CCN1CCN(CC1)c2cc3c(cc2F)C(=O)C(=CN3C4CC4)C(=O)NCCCN(C)C

IUPAC InChI

InChI=1S/C24H34FN5O2/c1-4-28-10-12-29(13-11-28)22-15-21-18(14-20(22)25)23(31)19(16-30(21)17-6-7-17)24(32)26-8-5-9-27(2)3/h14-17H,4-13H2,1-3H3,(H,26,32)

IUPAC InChI key

SJAQLOUTDAIPJJ-UHFFFAOYSA-N
53D

wwPDB Information

Atom count

66 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-08-19

Last modified at

2021-11-26

Status

Released

Obsoleted

Not Assigned