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- ChemComp-5C5: (2R)-2-azanyl-3-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.0^{3,8}]pe... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5C5
NameName: (2R)-2-azanyl-3-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaenyl]sulfanyl]propanoic acid

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Chemical information

Composition
Formula: C25H25NO3S / Number of atoms: 55 / Formula weight: 419.536 / Formal charge: 0
Others

5zo7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5C5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ZO7
History
Create componentApr 19, 2018
Initial releaseOct 10, 2018
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

CACTVS 3.385COc1ccc(cc1)[C]2(SC[CH](N)C(O)=O)c3ccccc3CCc4ccccc24
OpenEye OEToolkits 2.0.6COc1ccc(cc1)C2(c3ccccc3CCc4c2cccc4)SCC(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)[C@]2(SC[C@H](N)C(O)=O)c3ccccc3CCc4ccccc24
OpenEye OEToolkits 2.0.6COc1ccc(cc1)C2(c3ccccc3CCc4c2cccc4)SC[C@@H](C(=O)O)N

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InChI

InChI 1.03InChI=1S/C25H25NO3S/c1-29-20-14-12-19(13-15-20)25(30-16-23(26)24(27)28)21-8-4-2-6-17(21)10-11-18-7-3-5-9-22(18)25/h2-9,12-15,23H,10-11,16,26H2,1H3,(H,27,28)/t23-/m0/s1

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InChIKey

InChI 1.03FFZDQAVDHIXOIW-QHCPKHFHSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{R})-2-azanyl-3-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaenyl]sulfanyl]propanoic acid

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PDB entries

Showing all 1 items

PDB-5zo7:
Kinesin spindle protein Eg5 in complex with STLC-type inhibitor PVEI0138

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