Chemical Components in the PDB

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L0I : Summary

Code

L0I

One-letter code

X

Molecule name

4-[(2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-1H-BENZIMIDAZOL-6-YL)METHYL]MORPHOLIN-4-IUM

Systematic names

ProgramVersionName
ACDLabs 10.04 4-[(2-{4-[(cyclopropylcarbamoyl)amino]-1H-pyrazol-3-yl}-1H-benzimidazol-6-yl)methyl]morpholin-4-ium
OpenEye OEToolkits 1.5.0 1-cyclopropyl-3-[3-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea

Formula

C19 H24 N7 O2

Formal charge

1

Molecular weight

382.44 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC1CC1)Nc2cnnc2c4nc3ccc(cc3n4)C[NH+]5CCOCC5
SMILES CACTVS 3.341 O=C(NC1CC1)Nc2c[nH]nc2c3[nH]c4cc(C[NH+]5CCOCC5)ccc4n3
SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1C[NH+]3CCOCC3)[nH]c(n2)c4c(c[nH]n4)NC(=O)NC5CC5
Canonical SMILES CACTVS 3.341 O=C(NC1CC1)Nc2c[nH]nc2c3[nH]c4cc(C[NH+]5CCOCC5)ccc4n3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1C[NH+]3CCOCC3)[nH]c(n2)c4c(c[nH]n4)NC(=O)NC5CC5

IUPAC InChI

InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)/p+1

IUPAC InChI key

LOLPPWBBNUVNQZ-UHFFFAOYSA-O
L0I

wwPDB Information

Atom count

52 (28 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