Chemical Components in the PDB

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VDW : Summary

Code

VDW

One-letter code

X

Molecule name

[(2~{S})-5-[[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]azanium

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(2~{S})-5-[[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]azanium

Formula

C10 H18 N3 O6 S

Formal charge

1

Molecular weight

308.331 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 [NH3+][CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)[NH3+]
Canonical SMILES CACTVS 3.385 [NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)[NH3+]

IUPAC InChI

InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p+1/t5-,6-/m0/s1

IUPAC InChI key

RWSXRVCMGQZWBV-WDSKDSINSA-O
VDW

wwPDB Information

Atom count

38 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-05-07

Last modified at

2021-05-21

Status

Released

Obsoleted

Not Assigned