Chemical Components in the PDB

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3KS : Summary

Code

3KS

One-letter code

X

Molecule name

N-acetyl-L-alanyl-N-[(1S,5R)-5-amino-1,5-dicarboxypentyl]-D-glutamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-acetyl-L-alanyl-N-[(1S,5R)-5-amino-1,5-dicarboxypentyl]-D-glutamine
OpenEye OEToolkits 1.9.2 (2S,6R)-2-[[(4R)-4-[[(2S)-2-acetamidopropanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-6-azanyl-heptanedioic acid

Formula

C17 H28 N4 O9

Formal charge

0

Molecular weight

432.426 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(C(=O)O)CCCC(C(=O)O)N)CCC(C(=O)O)NC(=O)C(NC(=O)C)C
SMILES CACTVS 3.385 C[CH](NC(C)=O)C(=O)N[CH](CCC(=O)N[CH](CCC[CH](N)C(O)=O)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.9.2 CC(C(=O)NC(CCC(=O)NC(CCCC(C(=O)O)N)C(=O)O)C(=O)O)NC(=O)C
Canonical SMILES CACTVS 3.385 C[C@H](NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](N)C(O)=O)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)O)C(=O)O)NC(=O)C

IUPAC InChI

InChI=1S/C17H28N4O9/c1-8(19-9(2)22)14(24)21-12(17(29)30)6-7-13(23)20-11(16(27)28)5-3-4-10(18)15(25)26/h8,10-12H,3-7,18H2,1-2H3,(H,19,22)(H,20,23)(H,21,24)(H,25,26)(H,27,28)(H,29,30)/t8-,10+,11-,12+/m0/s1

IUPAC InChI key

TWGWYWBHDIWICS-ZDDJMSTPSA-N
3KS

wwPDB Information

Atom count

58 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-09-08

Last modified at

2014-12-19

Status

Released

Obsoleted

Not Assigned