ChemComp-FJB: [[(2~{R})-2-(5-phenylpentanoylamino)-2-(2~{H}-1,2,3,4-tetrazol-5-...

Basic information

• Entry: Database: PDB chemical components / ID: FJB
• Name: Name: [[(2~{R})-2-(5-phenylpentanoylamino)-2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanoyl]amino]azanium

Chemical information

Composition

Formula: C₁₄H₂₀N₇O₂ / Number of atoms: 43 / Formula weight: 318.354 / Formal charge: 1

Others

6h0x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FJB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6H0X

History

Create component	Jul 10, 2018
Initial release	Jan 29, 2020

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• CACTVS 3.385: [NH3+]NC(=O)[CH](NC(=O)CCCCc1ccccc1)c2n[nH]nn2
• OpenEye OEToolkits 2.0.6: c1ccc(cc1)CCCCC(=O)NC(c2n[nH]nn2)C(=O)N[NH3+]

SMILES CANONICAL

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

InChI

• InChI 1.03: 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

InChIKey

• InChI 1.03: YIHNPEJJALKKOD-GFCCVEGCSA-O

PDB entries

Showing all 1 items

PDB-6h0x:
Crystal Structure of KDM4D with tetrazolylhydrazide ligand AA040