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- ChemComp-8VS: 4-carbamoyl-N-[(2R)-2-cyclohexyl-2-phenylacetyl]-L-phenylalanyl-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8VS
NameName: 4-carbamoyl-N-[(2R)-2-cyclohexyl-2-phenylacetyl]-L-phenylalanyl-3-bromo-N-methyl-L-phenylalaninamide

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Chemical information

Composition
Formula: C34H39BrN4O4 / Number of atoms: 82 / Formula weight: 647.602 / Formal charge: 0
Others

5x7d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8VS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5X7D
History
Create componentMar 7, 2017
Initial releaseAug 16, 2017
External linksUniChem / ChemSpider / PubChem / 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 12.01N(C(C(c1ccccc1)C2CCCCC2)=O)C(C(=O)NC(C(=O)NC)Cc3cc(ccc3)Br)Cc4ccc(cc4)C(=O)N
CACTVS 3.385CNC(=O)[CH](Cc1cccc(Br)c1)NC(=O)[CH](Cc2ccc(cc2)C(N)=O)NC(=O)[CH](C3CCCCC3)c4ccccc4
OpenEye OEToolkits 2.0.6CNC(=O)C(Cc1cccc(c1)Br)NC(=O)C(Cc2ccc(cc2)C(=O)N)NC(=O)C(c3ccccc3)C4CCCCC4

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SMILES CANONICAL

CACTVS 3.385CNC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)[C@H](Cc2ccc(cc2)C(N)=O)NC(=O)[C@H](C3CCCCC3)c4ccccc4
OpenEye OEToolkits 2.0.6CNC(=O)[C@H](Cc1cccc(c1)Br)NC(=O)[C@H](Cc2ccc(cc2)C(=O)N)NC(=O)[C@@H](c3ccccc3)C4CCCCC4

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InChI

InChI 1.03InChI=1S/C34H39BrN4O4/c1-37-32(41)28(21-23-9-8-14-27(35)19-23)38-33(42)29(20-22-15-17-26(18-16-22)31(36)40)39-34(43)30(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2,4-5,8-11,14-19,25,28-30H,3,6-7,12-13,20-21H2,1H3,(H2,36,40)(H,37,41)(H,38,42)(H,39,43)/t28-,29-,30-/m0/s1

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InChIKey

InChI 1.03MZHSBVCCCRUZKX-DTXPUJKBSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-carbamoyl-N-[(2R)-2-cyclohexyl-2-phenylacetyl]-L-phenylalanyl-3-bromo-N-methyl-L-phenylalaninamide
OpenEye OEToolkits 2.0.64-[(2~{S})-3-[[(2~{S})-3-(3-bromophenyl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]amino]-2-[[(2~{R})-2-cyclohexyl-2-phenyl-ethanoyl]amino]-3-oxidanylidene-propyl]benzamide

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PDB entries

Showing all 1 items

PDB-5x7d:
Structure of beta2 adrenoceptor bound to carazolol and an intracellular allosteric antagonist

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