Chemical Components in the PDB

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70R : Summary

Code

70R

One-letter code

X

Molecule name

(2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluoranylfuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-[2,2,2-tris(fluoranyl)ethyl]pyrazol-3-yl]methoxy]phenyl]propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluoranylfuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-[2,2,2-tris(fluoranyl)ethyl]pyrazol-3-yl]methoxy]phenyl]propanoic acid

Formula

C39 H37 Cl F4 N6 O6 S

Formal charge

0

Molecular weight

829.259 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1CCN(CCOc2ccc(c(C)c2Cl)c3c(sc4ncnc(O[CH](Cc5ccccc5OCc6ccnn6CC(F)(F)F)C(O)=O)c34)c7oc(F)cc7)CC1
SMILES OpenEye OEToolkits 2.0.5 Cc1c(ccc(c1Cl)OCCN2CCN(CC2)C)c3c4c(ncnc4sc3c5ccc(o5)F)OC(Cc6ccccc6OCc7ccnn7CC(F)(F)F)C(=O)O
Canonical SMILES CACTVS 3.385 CN1CCN(CCOc2ccc(c(C)c2Cl)c3c(sc4ncnc(O[C@H](Cc5ccccc5OCc6ccnn6CC(F)(F)F)C(O)=O)c34)c7oc(F)cc7)CC1
Canonical SMILES OpenEye OEToolkits 2.0.5 Cc1c(ccc(c1Cl)OCCN2CCN(CC2)C)c3c4c(ncnc4sc3c5ccc(o5)F)O[C@H](Cc6ccccc6OCc7ccnn7CC(F)(F)F)C(=O)O

IUPAC InChI

InChI=1S/C39H37ClF4N6O6S/c1-23-26(7-8-28(34(23)40)53-18-17-49-15-13-48(2)14-16-49)32-33-36(45-22-46-37(33)57-35(32)29-9-10-31(41)55-29)56-30(38(51)52)19-24-5-3-4-6-27(24)54-20-25-11-12-47-50(25)21-39(42,43)44/h3-12,22,30H,13-21H2,1-2H3,(H,51,52)/t30-/m1/s1

IUPAC InChI key

ZFBHXVOCZBPADE-SSEXGKCCSA-N
70R

wwPDB Information

Atom count

94 (57 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-08-09

Last modified at

2016-10-21

Status

Released

Obsoleted

Not Assigned