Chemical Components in the PDB

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DB8 : Summary

Code

DB8

One-letter code

X

Molecule name

4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile

Synonyms

Bosutinib

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
OpenEye OEToolkits 1.7.2 4-[[2,4-bis(chloranyl)-5-methoxy-phenyl]amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile

Formula

C26 H29 Cl2 N5 O3

Formal charge

0

Molecular weight

530.446 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1c(OC)cc(c(Cl)c1)Nc4c(C#N)cnc3cc(OCCCN2CCN(CC2)C)c(OC)cc34
SMILES CACTVS 3.370 COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl
SMILES OpenEye OEToolkits 1.7.2 CN1CCN(CC1)CCCOc2cc3c(cc2OC)c(c(cn3)C#N)Nc4cc(c(cc4Cl)Cl)OC
Canonical SMILES CACTVS 3.370 COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl
Canonical SMILES OpenEye OEToolkits 1.7.2 CN1CCN(CC1)CCCOc2cc3c(cc2OC)c(c(cn3)C#N)Nc4cc(c(cc4Cl)Cl)OC

IUPAC InChI

InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)

IUPAC InChI key

UBPYILGKFZZVDX-UHFFFAOYSA-N
DB8

wwPDB Information

Atom count

65 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-07-18

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned