ChemComp-FHT: [[(2~{R})-2-[(4-bromophenyl)carbonylamino]-2-(2~{H}-1,2,3,4-tetra...

Basic information

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

Chemical information

Composition

Formula: C₁₀H₁₁BrN₇O₂ / Number of atoms: 31 / Formula weight: 341.144 / Formal charge: 1

Others

6h11

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FHT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6H11

History

Create component	Jul 10, 2018
Other modification	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)c1ccc(Br)cc1)c2n[nH]nn2
• OpenEye OEToolkits 2.0.6: c1cc(ccc1C(=O)NC(c2n[nH]nn2)C(=O)N[NH3+])Br

SMILES CANONICAL

• CACTVS 3.385: [NH3+]NC(=O)[C@H](NC(=O)c1ccc(Br)cc1)c2n[nH]nn2
• OpenEye OEToolkits 2.0.6: c1cc(ccc1C(=O)N[C@H](c2n[nH]nn2)C(=O)N[NH3+])Br

InChI

• InChI 1.03: InChI=1S/C10H10BrN7O2/c11-6-3-1-5(2-4-6)9(19)13-7(10(20)14-12)8-15-17-18-16-8/h1-4,7H,12H2,(H,13,19)(H,14,20)(H,15,16,17,18)/p+1/t7-/m1/s1

InChIKey

• InChI 1.03: UZGSPOKOIKICEW-SSDOTTSWSA-O

PDB entries

Showing all 1 items

PDB-6h11:
Crystal Structure of KDM4D with tetrazolylhydrazide ligand AA028