Chemical Components in the PDB

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F1B : Summary

Code

F1B

One-letter code

X

Molecule name

(3~{Z})-5-ethanoyl-3-[[(1-methylpiperidin-4-yl)amino]-phenyl-methylidene]-1~{H}-indol-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (3~{Z})-5-ethanoyl-3-[[(1-methylpiperidin-4-yl)amino]-phenyl-methylidene]-1~{H}-indol-2-one

Formula

C23 H25 N3 O2

Formal charge

0

Molecular weight

375.464 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1CCC(CC1)NC(c2ccccc2)=C3C(=O)Nc4ccc(cc34)C(C)=O
SMILES OpenEye OEToolkits 2.0.6 CC(=O)c1ccc2c(c1)C(=C(c3ccccc3)NC4CCN(CC4)C)C(=O)N2
Canonical SMILES CACTVS 3.385 CN1CCC(CC1)NC(/c2ccccc2)=C3\C(=O)Nc4ccc(cc34)C(C)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)c1ccc2c(c1)/C(=C(\c3ccccc3)/NC4CCN(CC4)C)/C(=O)N2

IUPAC InChI

InChI=1S/C23H25N3O2/c1-15(27)17-8-9-20-19(14-17)21(23(28)25-20)22(16-6-4-3-5-7-16)24-18-10-12-26(2)13-11-18/h3-9,14,18,24H,10-13H2,1-2H3,(H,25,28)/b22-21-

IUPAC InChI key

WPYXXIHXRUGCDD-DQRAZIAOSA-N
F1B

wwPDB Information

Atom count

53 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-16

Last modified at

2019-03-22

Status

Released

Obsoleted

Not Assigned