Chemical Components in the PDB

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IY8 : Summary

Code

IY8

One-letter code

X

Molecule name

methoxy-[(~{E},3~{R})-3-[(2~{R})-1-methoxy-1,3-bis(oxidanylidene)butan-2-yl]tridec-11-enyl]phosphinous acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 methoxy-[(~{E},3~{R})-3-[(2~{R})-1-methoxy-1,3-bis(oxidanylidene)butan-2-yl]tridec-11-enyl]phosphinic acid

Formula

C19 H35 O6 P

Formal charge

0

Molecular weight

390.451 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)[CH]([CH](CCCCCCCC=CC)CC[P](O)(=O)OC)C(C)=O
SMILES OpenEye OEToolkits 2.0.7 CC=CCCCCCCCC(CCP(=O)(O)OC)C(C(=O)C)C(=O)OC
Canonical SMILES CACTVS 3.385 COC(=O)[C@H]([C@H](CCCCCCC/C=C/C)CC[P](O)(=O)OC)C(C)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C/C=C/CCCCCCC[C@H](CCP(=O)(O)OC)[C@H](C(=O)C)C(=O)OC

IUPAC InChI

InChI=1S/C19H35O6P/c1-5-6-7-8-9-10-11-12-13-17(14-15-26(22,23)25-4)18(16(2)20)19(21)24-3/h5-6,17-18H,7-15H2,1-4H3,(H,22,23)/b6-5+/t17-,18+/m1/s1

IUPAC InChI key

KFPPYXMTKZSOKI-VGRIIWOTSA-N
IY8

wwPDB Information

Atom count

61 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-04-20

Last modified at

2022-09-23

Status

Released

Obsoleted

Not Assigned