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- ChemComp-OLM: Olmesartan -

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Basic information

EntryDatabase: PDB chemical components / ID: OLM
NameName: Olmesartan
Commentmedication*YM

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Chemical information

Composition
Formula: C24H26N6O3 / Number of atoms: 59 / Formula weight: 446.502 / Formal charge: 0
Others

4zud

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OLM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZUD
History
Create componentMay 18, 2015
Initial releaseOct 7, 2015
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / HMDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01c1c(ccc(c1)Cn2c(CCC)nc(C(O)(C)C)c2C(O)=O)c3ccccc3c4nnnn4
CACTVS 3.385CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(O)=O)C(C)(C)O
OpenEye OEToolkits 1.9.2CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(=O)O)C(C)(C)O

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SMILES CANONICAL

CACTVS 3.385CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(O)=O)C(C)(C)O
OpenEye OEToolkits 1.9.2CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(=O)O)C(C)(C)O

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InChI

InChI 1.03InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29)

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InChIKey

InChI 1.03VTRAEEWXHOVJFV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(2-hydroxypropan-2-yl)-2-propyl-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-imidazole-5-carboxylic acid
OpenEye OEToolkits 1.9.25-(2-oxidanylpropan-2-yl)-2-propyl-3-[[4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4zud:
Crystal Structure of Human Angiotensin Receptor in Complex with Inverse Agonist Olmesartan at 2.8A resolution.

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