Chemical Components in the PDB

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OJW : Summary

Code

OJW

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-methylpyrazol-3-yl)methoxy]phenyl]propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (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-methylpyrazol-3-yl)methoxy]phenyl]propanoic acid

Formula

C38 H38 Cl F N6 O6 S

Formal charge

0

Molecular weight

761.261 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1CCN(CCOc2ccc(c(C)c2Cl)c3c(sc4ncnc(O[CH](Cc5ccccc5OCc6ccnn6C)C(O)=O)c34)c7oc(F)cc7)CC1
SMILES OpenEye OEToolkits 2.0.7 Cc1c(ccc(c1Cl)OCCN2CCN(CC2)C)c3c4c(ncnc4sc3c5ccc(o5)F)OC(Cc6ccccc6OCc7ccnn7C)C(=O)O
Canonical SMILES CACTVS 3.385 CN1CCN(CCOc2ccc(c(C)c2Cl)c3c(sc4ncnc(O[C@H](Cc5ccccc5OCc6ccnn6C)C(O)=O)c34)c7oc(F)cc7)CC1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(ccc(c1Cl)OCCN2CCN(CC2)C)c3c4c(ncnc4sc3c5ccc(o5)F)O[C@H](Cc6ccccc6OCc7ccnn7C)C(=O)O

IUPAC InChI

InChI=1S/C38H38ClFN6O6S/c1-23-26(8-9-28(34(23)39)49-19-18-46-16-14-44(2)15-17-46)32-33-36(41-22-42-37(33)53-35(32)29-10-11-31(40)51-29)52-30(38(47)48)20-24-6-4-5-7-27(24)50-21-25-12-13-43-45(25)3/h4-13,22,30H,14-21H2,1-3H3,(H,47,48)/t30-/m1/s1

IUPAC InChI key

AQVKIYGPKKZICS-SSEXGKCCSA-N
OJW

wwPDB Information

Atom count

91 (53 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-17

Last modified at

2020-11-13

Status

Released

Obsoleted

Not Assigned