Chemical Components in the PDB

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5S4 : Summary

Code

5S4

One-letter code

X

Molecule name

[(3~{R})-4-[[3-[2-[[(2~{S})-2-azanyl-3-methyl-butanoyl]amino]ethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 [(3~{R})-4-[[3-[2-[[(2~{S})-2-azanyl-3-methyl-butanoyl]amino]ethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate

Formula

C16 H33 N4 O8 P

Formal charge

0

Molecular weight

440.429 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)[CH](N)C(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
SMILES OpenEye OEToolkits 2.0.4 CC(C)C(C(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O)N
Canonical SMILES CACTVS 3.385 CC(C)[C@H](N)C(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.4 CC(C)[C@@H](C(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O)N

IUPAC InChI

InChI=1S/C16H33N4O8P/c1-10(2)12(17)14(23)20-8-7-18-11(21)5-6-19-15(24)13(22)16(3,4)9-28-29(25,26)27/h10,12-13,22H,5-9,17H2,1-4H3,(H,18,21)(H,19,24)(H,20,23)(H2,25,26,27)/t12-,13-/m0/s1

IUPAC InChI key

MFHZIFARQCIIMR-STQMWFEESA-N

Has sub-components

 2JD
5S4

wwPDB Information

Atom count

62 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

PEPTIDE-LIKE

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-11-19

Last modified at

2016-01-15

Status

Released

Obsoleted

Not Assigned