Chemical Components in the PDB

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0WN : Summary

Code

0WN

One-letter code

X

Molecule name

N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)butanamide

Synonyms

Afatinib, bound form

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)butanamide
OpenEye OEToolkits 1.7.6 N-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-[(3S)-oxolan-3-yl]oxy-quinazolin-6-yl]-4-(dimethylamino)butanamide

Formula

C24 H27 Cl F N5 O3

Formal charge

0

Molecular weight

487.954 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc(cc1Cl)Nc4ncnc3cc(OC2CCOC2)c(cc34)NC(=O)CCCN(C)C
SMILES CACTVS 3.370 CN(C)CCCC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[CH]4CCOC4
SMILES OpenEye OEToolkits 1.7.6 CN(C)CCCC(=O)Nc1cc2c(cc1OC3CCOC3)ncnc2Nc4ccc(c(c4)Cl)F
Canonical SMILES CACTVS 3.370 CN(C)CCCC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]4CCOC4
Canonical SMILES OpenEye OEToolkits 1.7.6 CN(C)CCCC(=O)Nc1cc2c(cc1O[C@H]3CCOC3)ncnc2Nc4ccc(c(c4)Cl)F

IUPAC InChI

InChI=1S/C24H27ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h5-6,10-12,14,16H,3-4,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/t16-/m0/s1

IUPAC InChI key

JSENTLOBWVHLNR-INIZCTEOSA-N
0WN

wwPDB Information

Atom count

61 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-27

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned