Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

J0J : Summary

Code

J0J

One-letter code

X

Molecule name

D-alanyl-N-[(2S,6R)-6-amino-6-carboxy-1-{[(1R)-1-carboxyethyl]amino}-1-oxohexan-2-yl]-D-glutamine

Systematic names

ProgramVersionName
ACDLabs 12.01 D-alanyl-N-[(2S,6R)-6-amino-6-carboxy-1-{[(1R)-1-carboxyethyl]amino}-1-oxohexan-2-yl]-D-glutamine
OpenEye OEToolkits 1.7.6 (2R,6S)-2-azanyl-6-[[(4R)-4-[[(2R)-2-azanylpropanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-7-oxidanylidene-7-[[(2R)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]heptanoic acid

Formula

C18 H31 N5 O9

Formal charge

0

Molecular weight

461.467 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(C(=O)O)CCC(=O)NC(C(=O)NC(C(=O)O)C)CCCC(C(=O)O)N)C(N)C
SMILES CACTVS 3.370 C[CH](N)C(=O)N[CH](CCC(=O)N[CH](CCC[CH](N)C(O)=O)C(=O)N[CH](C)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(C(=O)NC(CCC(=O)NC(CCCC(C(=O)O)N)C(=O)NC(C)C(=O)O)C(=O)O)N
Canonical SMILES CACTVS 3.370 C[C@@H](N)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](N)C(O)=O)C(=O)N[C@H](C)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)N[C@H](C)C(=O)O)C(=O)O)N

IUPAC InChI

InChI=1S/C18H31N5O9/c1-8(19)14(25)23-12(18(31)32)6-7-13(24)22-11(5-3-4-10(20)17(29)30)15(26)21-9(2)16(27)28/h8-12H,3-7,19-20H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28)(H,29,30)(H,31,32)/t8-,9-,10-,11+,12-/m1/s1

IUPAC InChI key

VFGFFQOPKZHQLZ-PZWNZHSQSA-N

Has sub-components

 DAL , DGL , API
J0J

wwPDB Information

Atom count

63 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-21

Last modified at

2013-07-12

Status

Released

Obsoleted

Not Assigned