Chemical Components in the PDB

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5VI : Summary

Code

5VI

One-letter code

X

Molecule name

(2S)-2-azanyl-3-[[(2S)-3-butanoyloxy-2-dec-9-enoyloxy-propoxy]-oxidanyl-phosphoryl]oxy-propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-2-azanyl-3-[[(2~{S})-3-butanoyloxy-2-dec-9-enoyloxy-propoxy]-oxidanyl-phosphoryl]oxy-propanoic acid

Formula

C20 H36 N O10 P

Formal charge

0

Molecular weight

481.474 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](N)C(O)=O)OC(=O)CCCCCCCC=C
SMILES OpenEye OEToolkits 2.0.7 CCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCC=C
Canonical SMILES CACTVS 3.385 CCCC(=O)OC[C@@H](CO[P](O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCC=C
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCC(=O)OC[C@@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCC=C

IUPAC InChI

InChI=1S/C20H36NO10P/c1-3-5-6-7-8-9-10-12-19(23)31-16(13-28-18(22)11-4-2)14-29-32(26,27)30-15-17(21)20(24)25/h3,16-17H,1,4-15,21H2,2H3,(H,24,25)(H,26,27)/t16-,17-/m0/s1

IUPAC InChI key

QOQOJXXMIFYVDE-IRXDYDNUSA-N
5VI

wwPDB Information

Atom count

68 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-08-24

Last modified at

2021-09-17

Status

Released

Obsoleted

Not Assigned