Chemical Components in the PDB

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656 : Summary

Code

656

One-letter code

X

Molecule name

2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-ISOBUTOXYBENZENOLATE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}-6-(2-methylpropoxy)phenolate
OpenEye OEToolkits 1.5.0 2-[5-(amino-azaniumylidene-methyl)-1H-benzimidazol-2-yl]-6-(2-methylpropoxy)phenolate

Formula

C18 H20 N4 O2

Formal charge

0

Molecular weight

324.377 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-]c3c(OCC(C)C)cccc3c2nc1cc(ccc1n2)\C(=[NH2+])N
SMILES CACTVS 3.341 CC(C)COc1cccc(c1[O-])c2[nH]c3ccc(cc3n2)C(N)=[NH2+]
SMILES OpenEye OEToolkits 1.5.0 CC(C)COc1cccc(c1[O-])c2[nH]c3ccc(cc3n2)C(=[NH2+])N
Canonical SMILES CACTVS 3.341 CC(C)COc1cccc(c1[O-])c2[nH]c3ccc(cc3n2)C(N)=[NH2+]
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)COc1cccc(c1[O-])c2[nH]c3ccc(cc3n2)C(=[NH2+])N

IUPAC InChI

InChI=1S/C18H20N4O2/c1-10(2)9-24-15-5-3-4-12(16(15)23)18-21-13-7-6-11(17(19)20)8-14(13)22-18/h3-8,10,23H,9H2,1-2H3,(H3,19,20)(H,21,22)

IUPAC InChI key

HSHVHNIOQTZSOQ-UHFFFAOYSA-N
656

wwPDB Information

Atom count

44 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-03-14

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned