Chemical Components in the PDB

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88Z : Summary

Code

88Z

One-letter code

X

Molecule name

N-(3-fluoro-4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 N1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-phenyl]-N1'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

Formula

C34 H34 F2 N4 O6

Formal charge

0

Molecular weight

632.654 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 COc1cc2c(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc5ccc(F)cc5)cc3F)ccnc2cc1OCCCN6CCOCC6
SMILES OpenEye OEToolkits 1.7.0 COc1cc2c(ccnc2cc1OCCCN3CCOCC3)Oc4ccc(cc4F)NC(=O)C5(CC5)C(=O)Nc6ccc(cc6)F
Canonical SMILES CACTVS 3.352 COc1cc2c(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc5ccc(F)cc5)cc3F)ccnc2cc1OCCCN6CCOCC6
Canonical SMILES OpenEye OEToolkits 1.7.0 COc1cc2c(ccnc2cc1OCCCN3CCOCC3)Oc4ccc(cc4F)NC(=O)C5(CC5)C(=O)Nc6ccc(cc6)F

IUPAC InChI

InChI=1S/C34H34F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3-9,12,19-21H,2,10-11,13-18H2,1H3,(H,38,41)(H,39,42)

IUPAC InChI key

CXQHYVUVSFXTMY-UHFFFAOYSA-N
88Z

wwPDB Information

Atom count

80 (46 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-02-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned