Chemical Components in the PDB

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L0E : Summary

Code

L0E

One-letter code

X

Molecule name

4-[(2-{4-[(PHENYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-1H-BENZIMIDAZOL-5-YL)METHYL]MORPHOLIN-4-IUM

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.5.0 3-[3-[5-(1-oxa-4$l^{4}-azacyclohex-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-phenyl-urea

Formula

C22 H24 N7 O2

Formal charge

1

Molecular weight

418.472 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.341 O=C(Nc1ccccc1)Nc2c[nH]nc2c3[nH]c4ccc(C[NH]5CCOCC5)cc4n3
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)NC(=O)Nc2c[nH]nc2c3[nH]c4ccc(cc4n3)C[NH]5CCOCC5
Canonical SMILES CACTVS 3.341 O=C(Nc1ccccc1)Nc2c[nH]nc2c3[nH]c4ccc(C[NH]5CCOCC5)cc4n3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)NC(=O)Nc2c[nH]nc2c3[nH]c4ccc(cc4n3)C[NH]5CCOCC5

IUPAC InChI

InChI=1S/C22H23N7O2/c30-22(24-16-4-2-1-3-5-16)27-19-13-23-28-20(19)21-25-17-7-6-15(12-18(17)26-21)14-29-8-10-31-11-9-29/h1-7,12-13H,8-11,14H2,(H,23,28)(H,25,26)(H2,24,27,30)/p+1

IUPAC InChI key

SOTHNRIRXPUQEZ-UHFFFAOYSA-O
L0E

wwPDB Information

Atom count

55 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-10-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned