Chemical Components in the PDB

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X3D : Summary

Code

X3D

One-letter code

X

Molecule name

(14S,17R)-20-amino-17-hydroxy-11,17-dioxo-12,16,18-trioxa-17lambda~5~-phosphaicosan-14-yl tetradecanoate

Systematic names

ProgramVersionName
ACDLabs 12.01 (14S,17R)-20-amino-17-hydroxy-11,17-dioxo-12,16,18-trioxa-17lambda~5~-phosphaicosan-14-yl tetradecanoate
OpenEye OEToolkits 2.0.7 [(2~{S})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-undecanoyloxy-propan-2-yl] tetradecanoate

Formula

C30 H60 N O8 P

Formal charge

0

Molecular weight

593.773 Da

SMILES

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

IUPAC InChI

InChI=1S/C30H60NO8P/c1-3-5-7-9-11-13-14-15-17-19-21-23-30(33)39-28(27-38-40(34,35)37-25-24-31)26-36-29(32)22-20-18-16-12-10-8-6-4-2/h28H,3-27,31H2,1-2H3,(H,34,35)/t28-/m0/s1

IUPAC InChI key

BMOFTHAXXFOIRF-NDEPHWFRSA-N
X3D

wwPDB Information

Atom count

100 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-10-26

Last modified at

2023-03-17

Status

Released

Obsoleted

Not Assigned