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- ChemComp-I5D: 2-[6-azanyl-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: I5D
NameName: 2-[6-azanyl-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl]sulfanylethanamide
Commentagonist*YM

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Chemical information

Composition
Formula: C19H17N5O2S / Number of atoms: 44 / Formula weight: 379.436 / Formal charge: 0
OthersType: non-polymer / PDB classification: HETAIN / Three letter code: I5D / Ideal coordinates details: Corina
History
Create componentJun 9, 2022
Initial releaseJan 18, 2023
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / GtoPharmacology / HMDB / 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

CACTVS 3.385NC(=O)CSc1nc(N)c(C#N)c(c2ccc(OCC3CC3)cc2)c1C#N
OpenEye OEToolkits 2.0.7c1cc(ccc1c2c(c(nc(c2C#N)SCC(=O)N)N)C#N)OCC3CC3

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SMILES CANONICAL

CACTVS 3.385NC(=O)CSc1nc(N)c(C#N)c(c2ccc(OCC3CC3)cc2)c1C#N
OpenEye OEToolkits 2.0.7c1cc(ccc1c2c(c(nc(c2C#N)SCC(=O)N)N)C#N)OCC3CC3

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InChI

InChI 1.03InChI=1S/C19H17N5O2S/c20-7-14-17(12-3-5-13(6-4-12)26-9-11-1-2-11)15(8-21)19(24-18(14)23)27-10-16(22)25/h3-6,11H,1-2,9-10H2,(H2,22,25)(H2,23,24)

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InChIKey

InChI 1.03ZTYHZMAZUWOXNC-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-7xy6:
Adenosine receptor bound to an agonist in complex with G protein obtained by cryo-EM

PDB-8hdo:
Structure of A2BR bound to synthetic agonists BAY 60-6583

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