Chemical Components in the PDB

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334 : Summary

Code

334

One-letter code

X

Molecule name

2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-BROMO-4-METHYLBENZENOLATE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}-6-bromo-4-methylphenolate
OpenEye OEToolkits 1.5.0 2-[5-(amino-azaniumylidene-methyl)-1H-benzimidazol-2-yl]-6-bromo-4-methyl-phenolate

Formula

C15 H13 Br N4 O

Formal charge

0

Molecular weight

345.194 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Brc3cc(cc(c2nc1cc(ccc1n2)\C(=[NH2+])N)c3[O-])C
SMILES CACTVS 3.341 Cc1cc(Br)c([O-])c(c1)c2[nH]c3ccc(cc3n2)C(N)=[NH2+]
SMILES OpenEye OEToolkits 1.5.0 Cc1cc(c(c(c1)Br)[O-])c2[nH]c3ccc(cc3n2)C(=[NH2+])N
Canonical SMILES CACTVS 3.341 Cc1cc(Br)c([O-])c(c1)c2[nH]c3ccc(cc3n2)C(N)=[NH2+]
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cc(c(c(c1)Br)[O-])c2[nH]c3ccc(cc3n2)C(=[NH2+])N

IUPAC InChI

InChI=1S/C15H13BrN4O/c1-7-4-9(13(21)10(16)5-7)15-19-11-3-2-8(14(17)18)6-12(11)20-15/h2-6,21H,1H3,(H3,17,18)(H,19,20)

IUPAC InChI key

XKCHOMIJYLHXLI-UHFFFAOYSA-N
334

wwPDB Information

Atom count

34 (21 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

2020-06-17

Status

Released

Obsoleted

Not Assigned