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- ChemComp-843: N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-YL]-O-PHOS... -

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Basic information

EntryDatabase: PDB chemical components / ID: 843
NameName: N-acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]-O-phosphonotyrosinamide
Synonyms: RU81843

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Chemical information

Composition
Formula: C30H34N3O7P / Number of atoms: 75 / Formula weight: 579.581 / Formal charge: 0
Others

1o42

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 843 / Model coordinates PDB-ID: 1O42
History
Create componentJun 20, 2003
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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

ACDLabs 10.04O=P(O)(O)Oc1ccc(cc1)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)cc1)C(=O)N[CH]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O
OpenEye OEToolkits 1.5.0CC(=O)NC(Cc1ccc(cc1)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)cc1)C(=O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H](Cc1ccc(cc1)OP(=O)(O)O)C(=O)N[C@H]2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4

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InChI

InChI 1.03InChI=1S/C30H34N3O7P/c1-21(34)31-28(19-22-12-16-26(17-13-22)40-41(37,38)39)29(35)32-27-9-5-6-18-33(30(27)36)20-23-10-14-25(15-11-23)24-7-3-2-4-8-24/h2-4,7-8,10-17,27-28H,5-6,9,18-20H2,1H3,(H,31,34)(H,32,35)(H2,37,38,39)/t27-,28-/m0/s1

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InChIKey

InChI 1.03GGPXNASQNUOIPB-NSOVKSMOSA-N

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SYSTEMATIC NAME

ACDLabs 10.04Nalpha-acetyl-N-[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]-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]phenyl] dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-1o42:
CRYSTAL STRUCTURE OF SH2 IN COMPLEX WITH RU81843.

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