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- ChemComp-493: {4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-3-YLCARBA... -

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Basic information

EntryDatabase: PDB chemical components / ID: 493
NameName: {4-[2-acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid
Synonyms: RU85493

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Chemical information

Composition
Formula: C32H36N3O9P / Number of atoms: 81 / Formula weight: 637.617 / Formal charge: 0
Others

1o49

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 493 / Model coordinates PDB-ID: 1O49
History
Create componentJun 20, 2003
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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=C(O)COc1ccc(cc1P(=O)(O)O)CC(NC(=O)C)C(=O)NC4C(=O)N(Cc3ccc(c2ccccc2)cc3)CCCC4
CACTVS 3.341CC(=O)N[CH](Cc1ccc(OCC(O)=O)c(c1)[P](O)(O)=O)C(=O)N[CH]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O
OpenEye OEToolkits 1.5.0CC(=O)NC(Cc1ccc(c(c1)P(=O)(O)O)OCC(=O)O)C(=O)NC2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C32H36N3O9P/c1-21(36)33-27(17-23-12-15-28(44-20-30(37)38)29(18-23)45(41,42)43)31(39)34-26-9-5-6-16-35(32(26)40)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,18,26-27H,5-6,9,16-17,19-20H2,1H3,(H,33,36)(H,34,39)(H,37,38)(H2,41,42,43)/t26-,27-/m0/s1

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InChIKey

InChI 1.03MWEWSHNGVWABKG-SVBPBHIXSA-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-phosphonophenoxy}acetic 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-phosphono-phenoxy]ethanoic acid

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PDB entries

Showing all 1 items

PDB-1o49:
CRYSTAL STRUCTURE OF SH2 IN COMPLEX WITH RU85493.

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