RCSB PDB - A1H0V Ligand Summary Page

A1H0V

1-[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]guanidine

Created: 2023-12-18
Last modified:  2024-11-20

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Chemical Details

Formal Charge0
Atom Count22
Chiral Atom Count0
Bond Count23
Aromatic Bond Count10
2D diagram of A1H0V

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Chemical Component Summary

Name1-[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]guanidine
Systematic Name (OpenEye OEToolkits)1-[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]guanidine
FormulaC8 H7 Cl2 N5
Molecular Weight244.081
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385NC(=N)Nc1[nH]c2cc(Cl)c(Cl)cc2n1
SMILESOpenEye OEToolkits2.0.7c1c2c(cc(c1Cl)Cl)nc([nH]2)NC(=N)N
Canonical SMILESCACTVS3.385 NC(=N)Nc1[nH]c2cc(Cl)c(Cl)cc2n1
Canonical SMILESOpenEye OEToolkits2.0.7 [H]/N=C(/N)\Nc1[nH]c2cc(c(cc2n1)Cl)Cl
InChIInChI1.06 InChI=1S/C8H7Cl2N5/c9-3-1-5-6(2-4(3)10)14-8(13-5)15-7(11)12/h1-2H,(H5,11,12,13,14,15)
InChIKeyInChI1.06 XEBPUCFKEPJQFT-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 437545