Chemical Components in the PDB

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I5O : Summary

Code

I5O

One-letter code

X

Molecule name

2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-8-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaene

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-8-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaene

Formula

C25 H24 B F2 N4 O2

Formal charge

1

Molecular weight

461.291 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cc(C)c2n1[B-](F)(F)[N+]3=C(C)C=C(C)C3=C2c4cc[n+](Cc5ccc(cc5)[N](=O)=O)cc4
SMILES OpenEye OEToolkits 2.0.7 [B-]1(n2c(cc(c2C(=C3[N+]1=C(C=C3C)C)c4cc[n+](cc4)Cc5ccc(cc5)N(=O)=O)C)C)(F)F
Canonical SMILES CACTVS 3.385 Cc1cc(C)c2n1[B-](F)(F)[N+]3=C(C)C=C(C)C3=C2c4cc[n+](Cc5ccc(cc5)[N](=O)=O)cc4
Canonical SMILES OpenEye OEToolkits 2.0.7 [B-]1(n2c(cc(c2C(=C3[N+]1=C(C=C3C)C)c4cc[n+](cc4)Cc5ccc(cc5)N(=O)=O)C)C)(F)F

IUPAC InChI

InChI=1S/C25H24BF2N4O2/c1-16-13-18(3)30-24(16)23(25-17(2)14-19(4)31(25)26(30,27)28)21-9-11-29(12-10-21)15-20-5-7-22(8-6-20)32(33)34/h5-14H,15H2,1-4H3/q+1

IUPAC InChI key

SSXQFDMKTYXSAZ-UHFFFAOYSA-N
I5O

wwPDB Information

Atom count

58 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-10

Last modified at

2023-05-26

Status

Released

Obsoleted

Not Assigned