Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

7YH : Summary

Code

7YH

One-letter code

X

Molecule name

2-[[(2R)-2-(3-bromanyl-5-iodanyl-phenyl)carbonyloxy-3-tetradecanoyloxy-propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[[(2~{R})-2-(3-bromanyl-5-iodanyl-phenyl)carbonyloxy-3-tetradecanoyloxy-propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium

Formula

C29 H49 Br I N O8 P

Formal charge

1

Molecular weight

777.483 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)c1cc(Br)cc(I)c1
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)c1cc(cc(c1)I)Br
Canonical SMILES CACTVS 3.385 CCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)c1cc(Br)cc(I)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)c1cc(cc(c1)I)Br

IUPAC InChI

InChI=1S/C29H48BrINO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-28(33)37-22-27(23-39-41(35,36)38-18-17-32(2,3)4)40-29(34)24-19-25(30)21-26(31)20-24/h19-21,27H,5-18,22-23H2,1-4H3/p+1/t27-/m1/s1

IUPAC InChI key

RDKBFTQTYYTUKD-HHHXNRCGSA-O
7YH

wwPDB Information

Atom count

90 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-11-02

Last modified at

2022-02-11

Status

Released

Obsoleted

Not Assigned