Chemical Components in the PDB

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J13 : Summary

Code

J13

One-letter code

X

Molecule name

(1S,2R,3R,4S,6S)-6-[(8-azidooctanoyl)amino]-2,3,4-trihydroxycyclohexane-1-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,2R,3R,4S,6S)-6-[(8-azidooctanoyl)amino]-2,3,4-trihydroxycyclohexane-1-carboxylate
OpenEye OEToolkits 1.7.6 (1S,2R,3S,4S,5S,6R)-2-(8-azidooctanoylamino)-3,4,5,6-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid

Formula

C15 H26 N4 O7

Formal charge

0

Molecular weight

374.39 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(C(C(C(C(C1)O)O)O)C(=O)[O-])NC(=O)CCCCCCCN=[N+]=[N-]
SMILES CACTVS 3.385 O[CH]1[CH](O)[CH](O)[CH]([CH](NC(=O)CCCCCCCN=[N+]=[N-])[CH]1O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 C(CCCC(=O)NC1C(C(C(C(C1O)O)O)O)C(=O)O)CCCN=[N+]=[N-]
Canonical SMILES CACTVS 3.385 O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H](NC(=O)CCCCCCCN=[N+]=[N-])[C@@H]1O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C(CCCC(=O)N[C@@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)C(=O)O)CCCN=[N+]=[N-]

IUPAC InChI

InChI=1S/C15H26N4O7/c16-19-17-7-5-3-1-2-4-6-8(20)18-10-9(15(25)26)11(21)13(23)14(24)12(10)22/h9-14,21-24H,1-7H2,(H,18,20)(H,25,26)/t9-,10+,11+,12-,13-,14-/m0/s1

IUPAC InChI key

BTDXZNFDEBZDRR-KTEZLCCFSA-N
J13

wwPDB Information

Atom count

52 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-03-22

Last modified at

2017-04-07

Status

Released

Obsoleted

Not Assigned