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- ChemComp-Z96: tert-butyl 4-{(11S)-8-chloro-6-[(R)-hydroxy(1-methyl-1H-imidazol-... -

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Basic information

EntryDatabase: PDB chemical components / ID: Z96
NameName: tert-butyl 4-{(11S)-8-chloro-6-[(R)-hydroxy(1-methyl-1H-imidazol-5-yl)methyl]-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl}piperazine-1-carboxylate
Synonyms: 1,1-DIMETHYLETHYL 4-[8-CHLORO-6-[HYDROXY(1-METHYL-1H-IMIDAZOL-5-YL)METHYL]-11H-BENZO[5,6]CYCLOHEPTA[1,2-b]PYRIDIN-11(S)-YL]-1-PIPERAZINECARBOXYLATE

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Chemical information

Composition
Formula: C28H32ClN5O3 / Number of atoms: 69 / Formula weight: 522.038 / Formal charge: 0
Others

3ksq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Z96 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KSQ
History
Create componentDec 12, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

CACTVS 3.352Cn1cncc1[CH](O)C2=Cc3cccnc3[CH](N4CCN(CC4)C(=O)OC(C)(C)C)c5ccc(Cl)cc25
OpenEye OEToolkits 1.7.0CC(C)(C)OC(=O)N1CCN(CC1)C2c3ccc(cc3C(=Cc4c2nccc4)C(c5cncn5C)O)Cl

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SMILES CANONICAL

CACTVS 3.352Cn1cncc1[C@H](O)C2=Cc3cccnc3[C@@H](N4CCN(CC4)C(=O)OC(C)(C)C)c5ccc(Cl)cc25
OpenEye OEToolkits 1.7.0CC(C)(C)OC(=O)N1CCN(CC1)[C@H]2c3ccc(cc3C(=Cc4c2nccc4)[C@H](c5cncn5C)O)Cl

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InChI

InChI 1.03InChI=1S/C28H32ClN5O3/c1-28(2,3)37-27(36)34-12-10-33(11-13-34)25-20-8-7-19(29)15-21(20)22(14-18-6-5-9-31-24(18)25)26(35)23-16-30-17-32(23)4/h5-9,14-17,25-26,35H,10-13H2,1-4H3/t25-,26+/m0/s1

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InChIKey

InChI 1.03YZFYPECRJZGSGJ-IZZNHLLZSA-N

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PDB entries

Showing all 1 items

PDB-3ksq:
Discovery of C-Imidazole Azaheptapyridine FPT Inhibitors

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