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- ChemComp-903: 2-{4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-3-YLCAR... -

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Basic information

EntryDatabase: PDB chemical components / ID: 903
NameName: 2-{4-[2-acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-methoxycarbonyl-phenyl}-2-fluoro-malonic acid
Synonyms: RU90395

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Chemical information

Composition
Formula: C35H36FN3O9 / Number of atoms: 84 / Formula weight: 661.673 / Formal charge: 0
Others

1o46

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 903 / Model coordinates PDB-ID: 1O46
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=C(O)C(F)(C(=O)O)c1c(C(=O)OC)cc(cc1)CC(NC(=O)C)C(=O)NC4C(=O)N(Cc3ccc(c2ccccc2)cc3)CCCC4
CACTVS 3.341COC(=O)c1cc(C[CH](NC(C)=O)C(=O)N[CH]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O)ccc1C(F)(C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)NC(Cc1ccc(c(c1)C(=O)OC)C(C(=O)O)(C(=O)O)F)C(=O)NC2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4

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SMILES CANONICAL

CACTVS 3.341COC(=O)c1cc(C[C@H](NC(C)=O)C(=O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O)ccc1C(F)(C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H](Cc1ccc(c(c1)C(=O)OC)C(C(=O)O)(C(=O)O)F)C(=O)N[C@H]2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4

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InChI

InChI 1.03InChI=1S/C35H36FN3O9/c1-21(40)37-29(19-23-13-16-27(26(18-23)32(43)48-2)35(36,33(44)45)34(46)47)30(41)38-28-10-6-7-17-39(31(28)42)20-22-11-14-25(15-12-22)24-8-4-3-5-9-24/h3-5,8-9,11-16,18,28-29H,6-7,10,17,19-20H2,1-2H3,(H,37,40)(H,38,41)(H,44,45)(H,46,47)/t28-,29-/m0/s1

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InChIKey

InChI 1.03RLLAUERCSKPFGD-VMPREFPWSA-N

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SYSTEMATIC NAME

ACDLabs 10.04{4-[(2S)-2-(acetylamino)-3-{[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]amino}-3-oxopropyl]-2-(methoxycarbonyl)phenyl}(fluoro)propanedioic acid
OpenEye OEToolkits 1.5.02-[4-[(2S)-2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]-2-methoxycarbonyl-phenyl]-2-fluoro-propanedioic acid

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PDB entries

Showing all 1 items

PDB-1o46:
CRYSTAL STRUCTURE OF SH2 IN COMPLEX WITH RU90395.

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