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- ChemComp-RKJ: (4R,4aS,7aS,9S)-6-ethyl-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: RKJ
NameName: (4R,4aS,7aS,9S)-6-ethyl-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol

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Chemical information

Composition
Formula: C14H21N3O2 / Number of atoms: 40 / Formula weight: 263.335 / Formal charge: 0
Others

5qy0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RKJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QY0
History
Create componentFeb 13, 2020
Initial releaseApr 8, 2020
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 12.01N1(C3c4onc(C)c4C(C12C(CN(C2)CC)C3)O)C
CACTVS 3.385CCN1C[CH]2C[CH]3N(C)[C]2(C1)[CH](O)c4c(C)noc34
OpenEye OEToolkits 2.0.6CCN1CC2CC3c4c(c(no4)C)C(C2(C1)N3C)O

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SMILES CANONICAL

CACTVS 3.385CCN1C[C@@H]2C[C@@H]3N(C)[C@@]2(C1)[C@H](O)c4c(C)noc34
OpenEye OEToolkits 2.0.6CCN1C[C@@H]2C[C@H]3c4c(c(no4)C)[C@H]([C@]2(C1)N3C)O

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InChI

InChI 1.03InChI=1S/C14H21N3O2/c1-4-17-6-9-5-10-12-11(8(2)15-19-12)13(18)14(9,7-17)16(10)3/h9-10,13,18H,4-7H2,1-3H3/t9-,10-,13+,14+/m0/s1

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InChIKey

InChI 1.03BZPBUUKNGNRKPU-DUBDDPSESA-N

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PDB entries

Showing all 1 items

PDB-5qy0:
PanDDA analysis group deposition -- Crystal Structure of ATAD2 in complex with PC591

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