Chemical Components in the PDB

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FJB : Summary

Code

FJB

One-letter code

X

Molecule name

[[(2~{R})-2-(5-phenylpentanoylamino)-2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanoyl]amino]azanium

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [[(2~{R})-2-(5-phenylpentanoylamino)-2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanoyl]amino]azanium

Formula

C14 H20 N7 O2

Formal charge

1

Molecular weight

318.354 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 [NH3+]NC(=O)[CH](NC(=O)CCCCc1ccccc1)c2n[nH]nn2
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CCCCC(=O)NC(c2n[nH]nn2)C(=O)N[NH3+]
Canonical SMILES CACTVS 3.385 [NH3+]NC(=O)[C@H](NC(=O)CCCCc1ccccc1)c2n[nH]nn2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CCCCC(=O)N[C@H](c2n[nH]nn2)C(=O)N[NH3+]

IUPAC InChI

InChI=1S/C14H19N7O2/c15-17-14(23)12(13-18-20-21-19-13)16-11(22)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7,12H,4-5,8-9,15H2,(H,16,22)(H,17,23)(H,18,19,20,21)/p+1/t12-/m1/s1

IUPAC InChI key

YIHNPEJJALKKOD-GFCCVEGCSA-O
FJB

wwPDB Information

Atom count

43 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-10

Last modified at

2020-01-24

Status

Released

Obsoleted

Not Assigned