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- ChemComp-NGI: 2-[P-(2-CARBOXYETHYL)PHENYLETHYL-AMINO]-5'-N-ETHYLCARBOXAMIDO ADE... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: NGI
NameName: 2-[P-(2-carboxyethyl)phenylethyl-amino]-5'-N-ethylcarboxamido adenosine
Commentagonist*YM

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Chemical information

Composition
Formula: C23H29N7O6 / Number of atoms: 65 / Formula weight: 499.52 / Formal charge: 0
Others

4ug2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NGI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UG2
History
Create componentMar 23, 2015
Initial releaseApr 8, 2015
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / 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

CACTVS 3.385CCNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)nc(NCCc4ccc(CCC(O)=O)cc4)nc23
OpenEye OEToolkits 1.7.6CCNC(=O)C1C(C(C(O1)n2cnc3c2nc(nc3N)NCCc4ccc(cc4)CCC(=O)O)O)O

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SMILES CANONICAL

CACTVS 3.385CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(NCCc4ccc(CCC(O)=O)cc4)nc23
OpenEye OEToolkits 1.7.6CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc(nc3N)NCCc4ccc(cc4)CCC(=O)O)O)O

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InChI

InChI 1.03InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18-,22+/m0/s1

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InChIKey

InChI 1.03PAOANWZGLPPROA-RQXXJAGISA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.63-[4-[2-[[6-azanyl-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid

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PDB entries

Showing all 3 items

PDB-4ug2:
Thermostabilised HUMAN A2a Receptor with CGS21680 bound

PDB-4uhr:
Thermostabilised HUMAN A2a Receptor with CGS21680 bound

PDB-8ugw:
Computational design of highly signaling active membrane receptors through de novo solvent-mediated allosteric networks

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