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- ChemComp-X2P: (1R,2R,5S)-8'-(3-chloro-4-fluorobenzyl)-6'-hydroxy-2'-[(2S)-2-hyd... -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: X2P
NameName: (1R,2R,5S)-8'-(3-chloro-4-fluorobenzyl)-6'-hydroxy-2'-[(2S)-2-hydroxypropyl]-9',10'-dihydro-2'H-spiro[bicyclo[3.1.0]hexane-2,3'-imidazo[5,1-a][2,6]naphthyridine]-1',5',7'(8'H)-trione

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Chemical information

Composition
Formula: C25H25ClFN3O5 / Number of atoms: 60 / Formula weight: 501.935 / Formal charge: 0
Others

4ztf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: X2P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZTF
History
Create componentMay 14, 2015
Initial releaseOct 7, 2015
External linksUniChem / ChemSpider / ChEMBL / Nikkaji / PubChem / SureChEMBL / 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

ACDLabs 12.01N13C5(N(CC(C)O)C(C1=C4CCN(Cc2ccc(F)c(c2)Cl)C(C4=C(C3=O)O)=O)=O)CCC6CC56
CACTVS 3.385C[CH](O)CN1C(=O)C2=C3CCN(Cc4ccc(F)c(Cl)c4)C(=O)C3=C(O)C(=O)N2[C]15CC[CH]6C[CH]56
OpenEye OEToolkits 1.9.2CC(CN1C(=O)C2=C3CCN(C(=O)C3=C(C(=O)N2C14CCC5C4C5)O)Cc6ccc(c(c6)Cl)F)O

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SMILES CANONICAL

CACTVS 3.385C[C@H](O)CN1C(=O)C2=C3CCN(Cc4ccc(F)c(Cl)c4)C(=O)C3=C(O)C(=O)N2[C@@]15CC[C@H]6C[C@@H]56
OpenEye OEToolkits 1.9.2C[C@@H](CN1C(=O)C2=C3CCN(C(=O)C3=C(C(=O)N2[C@@]14CC[C@@H]5[C@H]4C5)O)Cc6ccc(c(c6)Cl)F)O

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InChI

InChI 1.03InChI=1S/C25H25ClFN3O5/c1-12(31)10-29-23(34)20-15-5-7-28(11-13-2-3-18(27)17(26)8-13)22(33)19(15)21(32)24(35)30(20)25(29)6-4-14-9-16(14)25/h2-3,8,12,14,16,31-32H,4-7,9-11H2,1H3/t12-,14-,16+,25+/m0/s1

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InChIKey

InChI 1.03SUYSDXIXCVFTRC-UCVJIWRCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2R,5S)-8'-(3-chloro-4-fluorobenzyl)-6'-hydroxy-2'-[(2S)-2-hydroxypropyl]-9',10'-dihydro-2'H-spiro[bicyclo[3.1.0]hexane-2,3'-imidazo[5,1-a][2,6]naphthyridine]-1',5',7'(8'H)-trione
OpenEye OEToolkits 1.9.2(1'R,3R,5'S)-8-[(3-chloranyl-4-fluoranyl-phenyl)methyl]-6-oxidanyl-2-[(2S)-2-oxidanylpropyl]spiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.1.0]hexane]-1,5,7-trione

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PDB entries

Showing all 1 items

PDB-4ztf:
Crystal Structure of the Prototype Foamy Virus Intasome with a 2-Pyridinone Aminal Inhibitor

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