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- ChemComp-9DF: (6S,9aS)-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-bis(ox... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9DF
NameName: (6S,9aS)-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-N-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide

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Chemical information

Composition
Formula: C27H33F3N4O3 / Number of atoms: 70 / Formula weight: 518.571 / Formal charge: 0
Others

7wh5

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9DF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7WH5
History
Create componentJan 13, 2022
Initial releaseNov 16, 2022
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 3.385CC[CH](C)[CH]1N2[CH](CN(Cc3cccc4ccccc34)C1=O)N(CCC2=O)C(=O)NCCCC(F)(F)F
OpenEye OEToolkits 2.0.7CCC(C)C1C(=O)N(CC2N1C(=O)CCN2C(=O)NCCCC(F)(F)F)Cc3cccc4c3cccc4

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SMILES CANONICAL

CACTVS 3.385CC[C@H](C)[C@@H]1N2[C@H](CN(Cc3cccc4ccccc34)C1=O)N(CCC2=O)C(=O)NCCCC(F)(F)F
OpenEye OEToolkits 2.0.7CC[C@H](C)[C@H]1C(=O)N(C[C@H]2N1C(=O)CCN2C(=O)NCCCC(F)(F)F)Cc3cccc4c3cccc4

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InChI

InChI 1.03InChI=1S/C27H33F3N4O3/c1-3-18(2)24-25(36)32(16-20-10-6-9-19-8-4-5-11-21(19)20)17-22-33(15-12-23(35)34(22)24)26(37)31-14-7-13-27(28,29)30/h4-6,8-11,18,22,24H,3,7,12-17H2,1-2H3,(H,31,37)/t18-,22+,24-/m0/s1

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InChIKey

InChI 1.03KQOUYKFBWWUWOZ-ANJVHQHFSA-N

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PDB entries

Showing all 2 items

PDB-7wh5:
Crystal structure of human ClpP in complex with ZG180

PDB-7wid:
Crystal structure of Staphylococcus aureus ClpP in complex with ZG180

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