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- ChemComp-M8R: (2~{S})-2-(9~{H}-fluoren-9-ylmethoxycarbonylamino)-3-(4-oxidanyli... -

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Basic information

EntryDatabase: PDB chemical components / ID: M8R
NameName: (2~{S})-2-(9~{H}-fluoren-9-ylmethoxycarbonylamino)-3-(4-oxidanylidene-5~{H}-pyrimidin-2-yl)propanoic acid

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Chemical information

Composition
Formula: C22H19N3O5 / Number of atoms: 49 / Formula weight: 405.403 / Formal charge: 0
Others

8hu2

Type: non-polymer / PDB classification: HETAIN / Three letter code: M8R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8HU2
History
Create componentDec 23, 2022
Initial releaseJan 17, 2024
External linksUniChem / ChemSpider / 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 3.385OC(=O)[CH](CC1=NC(=O)CC=N1)NC(=O)OCC2c3ccccc3c4ccccc24
OpenEye OEToolkits 2.0.7c1ccc2c(c1)-c3ccccc3C2COC(=O)NC(CC4=NC(=O)CC=N4)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@H](CC1=NC(=O)CC=N1)NC(=O)OCC2c3ccccc3c4ccccc24
OpenEye OEToolkits 2.0.7c1ccc2c(c1)-c3ccccc3C2COC(=O)N[C@@H](CC4=NC(=O)CC=N4)C(=O)O

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InChI

InChI 1.06InChI=1S/C22H19N3O5/c26-20-9-10-23-19(25-20)11-18(21(27)28)24-22(29)30-12-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,10,17-18H,9,11-12H2,(H,24,29)(H,27,28)/t18-/m0/s1

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InChIKey

InChI 1.06SRYLOGZQEQKDOT-SFHVURJKSA-N

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PDB entries

Showing all 1 items

PDB-8hu2:
Rattus Syntenin-1 PDZ domain with inhibitor

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