Chemical Components in the PDB

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8FW : Summary

Code

8FW

One-letter code

X

Molecule name

~{N}-[(1~{S})-1-(1~{H}-benzimidazol-2-yl)-4-(ethanimidoylamino)butyl]-3-oxidanylidene-isoindole-4-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[(1~{S})-1-(1~{H}-benzimidazol-2-yl)-4-(ethanimidoylamino)butyl]-3-oxidanylidene-isoindole-4-carboxamide

Formula

C22 H22 N6 O2

Formal charge

0

Molecular weight

402.449 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=N)NCCC[CH](NC(=O)c1cccc2C=NC(=O)c12)c3[nH]c4ccccc4n3
SMILES OpenEye OEToolkits 2.0.6 CC(=N)NCCCC(c1[nH]c2ccccc2n1)NC(=O)c3cccc4c3C(=O)N=C4
Canonical SMILES CACTVS 3.385 CC(=N)NCCC[C@H](NC(=O)c1cccc2C=NC(=O)c12)c3[nH]c4ccccc4n3
Canonical SMILES OpenEye OEToolkits 2.0.6 [H]/N=C(\C)/NCCC[C@@H](c1[nH]c2ccccc2n1)NC(=O)c3cccc4c3C(=O)N=C4

IUPAC InChI

InChI=1S/C22H22N6O2/c1-13(23)24-11-5-10-18(20-26-16-8-2-3-9-17(16)27-20)28-21(29)15-7-4-6-14-12-25-22(30)19(14)15/h2-4,6-9,12,18H,5,10-11H2,1H3,(H2,23,24)(H,26,27)(H,28,29)/t18-/m0/s1

IUPAC InChI key

YBTBNNSKYRVVMF-SFHVURJKSA-N
8FW

wwPDB Information

Atom count

52 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-02-06

Last modified at

2017-05-19

Status

Released

Obsoleted

Not Assigned