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- ChemComp-VFD: Olodanrigan -

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Basic information

EntryDatabase: PDB chemical components / ID: VFD
NameName: Olodanrigan
Synonyms: EMA401; (3S)-5-(benzyloxy)-2-(diphenylacetyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

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Chemical information

Composition
Formula: C32H29NO5 / Number of atoms: 67 / Formula weight: 507.576 / Formal charge: 0
Others

7jni

Type: non-polymer / PDB classification: HETAIN / Three letter code: VFD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7JNI
History
Create componentAug 6, 2020
Modify synonymsMar 13, 2021
Initial releaseFeb 9, 2022
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / DrugBank / GtoPharmacology / 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 12.01N3(C(=O)C(c1ccccc1)c2ccccc2)Cc4c(CC3C(O)=O)c(c(cc4)OC)OCc5ccccc5
CACTVS 3.385COc1ccc2CN([CH](Cc2c1OCc3ccccc3)C(O)=O)C(=O)C(c4ccccc4)c5ccccc5
OpenEye OEToolkits 2.0.7COc1ccc2c(c1OCc3ccccc3)CC(N(C2)C(=O)C(c4ccccc4)c5ccccc5)C(=O)O

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SMILES CANONICAL

CACTVS 3.385COc1ccc2CN([C@@H](Cc2c1OCc3ccccc3)C(O)=O)C(=O)C(c4ccccc4)c5ccccc5
OpenEye OEToolkits 2.0.7COc1ccc2c(c1OCc3ccccc3)C[C@H](N(C2)C(=O)C(c4ccccc4)c5ccccc5)C(=O)O

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InChI

InChI 1.03InChI=1S/C32H29NO5/c1-37-28-18-17-25-20-33(31(34)29(23-13-7-3-8-14-23)24-15-9-4-10-16-24)27(32(35)36)19-26(25)30(28)38-21-22-11-5-2-6-12-22/h2-18,27,29H,19-21H2,1H3,(H,35,36)/t27-/m0/s1

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InChIKey

InChI 1.03GHBCIXGRCZIPNQ-MHZLTWQESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S)-5-(benzyloxy)-2-(diphenylacetyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
OpenEye OEToolkits 2.0.7(3~{S})-2-(2,2-diphenylethanoyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1~{H}-isoquinoline-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-7jni:
Crystal structure of the angiotensin II type 2 receptoror (AT2R) in complex with EMA401

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