ChemComp-U35: (2~{S})-3-methyl-2-[pentanoyl-[[4-[2-(2~{H}-1,2,3,4-tetrazol-5-yl...

Basic information

• Entry: Database: PDB chemical components / ID: U35
• Name: Name: (2~{S})-3-methyl-2-[pentanoyl-[[4-[2-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid; Synonyms: (2~{S})-3-methyl-2-[pentanoyl-[[4-[2-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid; Diovan; Tareg; Provas; Exforge; N-(p-(o-1H-Tetrazol-5-ylphenyl)benzyl)-N-valeryl-L-valine

Chemical information

Composition

Formula: C₂₄H₂₉N₅O₃ / Number of atoms: 61 / Formula weight: 435.519 / Formal charge: 0

Others

7bm1

Type: non-polymer / PDB classification: HETAIN / Three letter code: U35 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BM1

History

Create component	Jan 19, 2021
Modify synonyms	Mar 13, 2021
Initial release	Mar 2, 2022

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

Details

SMILES

• CACTVS 3.385: CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[CH](C(C)C)C(O)=O
• OpenEye OEToolkits 2.0.7: CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)C(C(C)C)C(=O)O

SMILES CANONICAL

• CACTVS 3.385: CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(O)=O
• OpenEye OEToolkits 2.0.7: CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(=O)O

InChI

• InChI 1.03: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1

InChIKey

• InChI 1.03: ACWBQPMHZXGDFX-QFIPXVFZSA-N

PDB entries

Showing all 3 items

PDB-7bm1:
Notum_Valsartan complex

PDB-8dqt:
Human PDK1 kinase domain in complex with Valsartan

PDB-8egu:
Branched chain ketoacid dehydrogenase kinase complexes