Chemical Components in the PDB

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65I : Summary

Code

65I

One-letter code

X

Molecule name

(9R,12R)-15-amino-12-hydroxy-6,12-dioxo-7,11,13-trioxa-12lambda~5~-phosphapentadecan-9-yl undecanoate

Systematic names

ProgramVersionName
ACDLabs 12.01 (9R,12R)-15-amino-12-hydroxy-6,12-dioxo-7,11,13-trioxa-12lambda~5~-phosphapentadecan-9-yl undecanoate
OpenEye OEToolkits 2.0.7 [(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-hexanoyloxy-propan-2-yl] undecanoate

Formula

C22 H44 N O8 P

Formal charge

0

Molecular weight

481.56 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NCCOP(OCC(COC(=O)CCCCC)OC(=O)CCCCCCCCCC)(O)=O
SMILES CACTVS 3.385 CCCCCCCCCCC(=O)O[CH](COC(=O)CCCCC)CO[P](O)(=O)OCCN
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCC(=O)OC(COC(=O)CCCCC)COP(=O)(O)OCCN
Canonical SMILES CACTVS 3.385 CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC)CO[P](O)(=O)OCCN
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC)COP(=O)(O)OCCN

IUPAC InChI

InChI=1S/C22H44NO8P/c1-3-5-7-8-9-10-11-13-15-22(25)31-20(18-28-21(24)14-12-6-4-2)19-30-32(26,27)29-17-16-23/h20H,3-19,23H2,1-2H3,(H,26,27)/t20-/m1/s1

IUPAC InChI key

WTEUZJKVOKXZKR-HXUWFJFHSA-N
65I

wwPDB Information

Atom count

76 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-12-18

Last modified at

2021-09-17

Status

Released

Obsoleted

Not Assigned