Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

93J : Summary

Code

93J

One-letter code

X

Molecule name

(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}-4-(dimethylamino)but-2-enamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}-4-(dimethylamino)but-2-enamide
OpenEye OEToolkits 2.0.6 (~{E})-~{N}-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-3-cyano-7-ethoxy-quinolin-6-yl]-4-(dimethylamino)but-2-enamide

Formula

C24 H23 Cl F N5 O2

Formal charge

0

Molecular weight

467.923 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c21c(cc(OCC)c(NC([C@H]=CCN(C)C)=O)c1)ncc(c2Nc3cc(c(cc3)F)Cl)C#N
SMILES CACTVS 3.385 CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C
SMILES OpenEye OEToolkits 2.0.6 CCOc1cc2c(cc1NC(=O)C=CCN(C)C)c(c(cn2)C#N)Nc3ccc(c(c3)Cl)F
Canonical SMILES CACTVS 3.385 CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
Canonical SMILES OpenEye OEToolkits 2.0.6 CCOc1cc2c(cc1NC(=O)/C=C/CN(C)C)c(c(cn2)C#N)Nc3ccc(c(c3)Cl)F

IUPAC InChI

InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+

IUPAC InChI key

WVUNYSQLFKLYNI-AATRIKPKSA-N
93J

wwPDB Information

Atom count

56 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-04-03

Last modified at

2017-08-18

Status

Released

Obsoleted

Not Assigned