Chemical Components in the PDB

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F3D : Summary

Code

F3D

One-letter code

X

Molecule name

4-[(2-{4-[(1E)-1-(1H-indazol-5-yl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)amino]-N,N-dimethylbutanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[(2-{4-[(1E)-1-(1H-indazol-5-yl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)amino]-N,N-dimethylbutanamide
OpenEye OEToolkits 2.0.6 4-[2-[4-[(~{E})-1-(1~{H}-indazol-5-yl)-2-phenyl-but-1-enyl]phenoxy]ethylamino]-~{N},~{N}-dimethyl-butanamide

Formula

C31 H36 N4 O2

Formal charge

0

Molecular weight

496.643 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(/C(c1ccccc1)=C(/c2ccc(cc2)OCCNCCCC(N(C)C)=O)c3ccc4nncc4c3)C
SMILES CACTVS 3.385 CCC(c1ccccc1)=C(c2ccc(OCCNCCCC(=O)N(C)C)cc2)c3ccc4[nH]ncc4c3
SMILES OpenEye OEToolkits 2.0.6 CCC(=C(c1ccc(cc1)OCCNCCCC(=O)N(C)C)c2ccc3c(c2)cn[nH]3)c4ccccc4
Canonical SMILES CACTVS 3.385 CC\C(c1ccccc1)=C(\c2ccc(OCCNCCCC(=O)N(C)C)cc2)c3ccc4[nH]ncc4c3
Canonical SMILES OpenEye OEToolkits 2.0.6 CC/C(=C(/c1ccc(cc1)OCCNCCCC(=O)N(C)C)\c2ccc3c(c2)cn[nH]3)/c4ccccc4

IUPAC InChI

InChI=1S/C31H36N4O2/c1-4-28(23-9-6-5-7-10-23)31(25-14-17-29-26(21-25)22-33-34-29)24-12-15-27(16-13-24)37-20-19-32-18-8-11-30(36)35(2)3/h5-7,9-10,12-17,21-22,32H,4,8,11,18-20H2,1-3H3,(H,33,34)/b31-28+

IUPAC InChI key

MWRRXSSGLMVYRJ-CCFHIKDMSA-N
F3D

wwPDB Information

Atom count

73 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-26

Last modified at

2018-03-16

Status

Released

Obsoleted

Not Assigned