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- ChemComp-687: N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-YL]-3-FORM... -

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Basic information

EntryDatabase: PDB chemical components / ID: 687
NameName: N-acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]-3-formyl-O-phosphonotyrosinamide
Synonyms: RU84687

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Chemical information

Composition
Formula: C31H34N3O8P / Number of atoms: 77 / Formula weight: 607.591 / Formal charge: 0
Others

1o45

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 687 / Model coordinates PDB-ID: 1O45
History
Create componentJun 20, 2003
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / PubChem / 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 10.04O=Cc1cc(ccc1OP(=O)(O)O)CC(NC(=O)C)C(=O)NC4C(=O)N(Cc3ccc(c2ccccc2)cc3)CCCC4
CACTVS 3.341CC(=O)N[CH](Cc1ccc(O[P](O)(O)=O)c(C=O)c1)C(=O)N[CH]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O
OpenEye OEToolkits 1.5.0CC(=O)NC(Cc1ccc(c(c1)C=O)OP(=O)(O)O)C(=O)NC2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4

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SMILES CANONICAL

CACTVS 3.341CC(=O)N[C@@H](Cc1ccc(O[P](O)(O)=O)c(C=O)c1)C(=O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H](Cc1ccc(c(c1)C=O)OP(=O)(O)O)C(=O)N[C@H]2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4

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InChI

InChI 1.03InChI=1S/C31H34N3O8P/c1-21(36)32-28(18-23-12-15-29(26(17-23)20-35)42-43(39,40)41)30(37)33-27-9-5-6-16-34(31(27)38)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,20,27-28H,5-6,9,16,18-19H2,1H3,(H,32,36)(H,33,37)(H2,39,40,41)/t27-,28-/m0/s1

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InChIKey

InChI 1.03SAFPHFWYRLLBFO-NSOVKSMOSA-N

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SYSTEMATIC NAME

ACDLabs 10.04Nalpha-acetyl-N-[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]-3-formyl-O-phosphono-L-tyrosinamide
OpenEye OEToolkits 1.5.0[4-[(2S)-2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]-2-methanoyl-phenyl] dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-1o45:
CRYSTAL STRUCTURE OF SH2 IN COMPLEX WITH RU84687.

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