Chemical Components in the PDB

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7V9 : Summary

Code

7V9

One-letter code

X

Molecule name

~{S}-[2-[3-[[(2~{S})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] pyridine-3-carbothioate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{S}-[2-[3-[[(2~{S})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] pyridine-3-carbothioate

Formula

C17 H26 N3 O8 P S

Formal charge

0

Molecular weight

463.442 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCSC(=O)c1cccnc1
SMILES OpenEye OEToolkits 2.0.6 CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)c1cccnc1)O
Canonical SMILES CACTVS 3.385 CC(C)(CO[P](O)(O)=O)[C@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccnc1
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)(COP(=O)(O)O)[C@@H](C(=O)NCCC(=O)NCCSC(=O)c1cccnc1)O

IUPAC InChI

InChI=1S/C17H26N3O8PS/c1-17(2,11-28-29(25,26)27)14(22)15(23)20-7-5-13(21)19-8-9-30-16(24)12-4-3-6-18-10-12/h3-4,6,10,14,22H,5,7-9,11H2,1-2H3,(H,19,21)(H,20,23)(H2,25,26,27)/t14-/m1/s1

IUPAC InChI key

WOIGSQAUIGDQKV-CQSZACIVSA-N
7V9

wwPDB Information

Atom count

56 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-01-19

Last modified at

2018-02-02

Status

Released

Obsoleted

Not Assigned