Chemical Components in the PDB

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SE8 : Summary

Code

SE8

One-letter code

X

Molecule name

5-[(2-{[(3S)-5-{[(2S)-2-amino-2-carboxyethyl]amino}-3-carboxy-3-hydroxy-5-oxopentanoyl]amino}ethyl)amino]-2,5-dioxopentanoic acid

Synonyms

Staphyloferrin B

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[(2-{[(3S)-5-{[(2S)-2-amino-2-carboxyethyl]amino}-3-carboxy-3-hydroxy-5-oxopentanoyl]amino}ethyl)amino]-2,5-dioxopentanoic acid
OpenEye OEToolkits 1.7.0 (2S)-2-[2-[[(2S)-2-azanyl-3-hydroxy-3-oxo-propyl]amino]-2-oxo-ethyl]-2-hydroxy-4-[2-[(5-hydroxy-4,5-dioxo-pentanoyl)amino]ethylamino]-4-oxo-butanoic acid

Formula

C16 H24 N4 O11

Formal charge

0

Molecular weight

448.382 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCC(C(=O)O)N)CC(O)(C(=O)O)CC(=O)NCCNC(=O)CCC(=O)C(=O)O
SMILES CACTVS 3.370 N[CH](CNC(=O)C[C](O)(CC(=O)NCCNC(=O)CCC(=O)C(O)=O)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 C(CC(=O)NCCNC(=O)CC(CC(=O)NCC(C(=O)O)N)(C(=O)O)O)C(=O)C(=O)O
Canonical SMILES CACTVS 3.370 N[C@@H](CNC(=O)C[C@@](O)(CC(=O)NCCNC(=O)CCC(=O)C(O)=O)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 C(CC(=O)NCCNC(=O)C[C@](CC(=O)NC[C@@H](C(=O)O)N)(C(=O)O)O)C(=O)C(=O)O

IUPAC InChI

InChI=1S/C16H24N4O11/c17-8(13(25)26)7-20-12(24)6-16(31,15(29)30)5-11(23)19-4-3-18-10(22)2-1-9(21)14(27)28/h8,31H,1-7,17H2,(H,18,22)(H,19,23)(H,20,24)(H,25,26)(H,27,28)(H,29,30)/t8-,16-/m0/s1

IUPAC InChI key

SIAZVTIHOHTZDD-PWJLMRLQSA-N
SE8

wwPDB Information

Atom count

55 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-05-14

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned