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- ChemComp-2IV: (3~{S},8~{a}~{S})-3-[(4-fluoranyl-1~{H}-indol-3-yl)methyl]-2,3,6,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2IV
NameName: (3~{S},8~{a}~{S})-3-[(4-fluoranyl-1~{H}-indol-3-yl)methyl]-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

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Chemical information

Composition
Formula: C16H16FN3O2 / Number of atoms: 38 / Formula weight: 301.316 / Formal charge: 0
Others

8hny

Type: non-polymer / PDB classification: HETAIN / Three letter code: 2IV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8HNY
History
Create componentDec 19, 2022
Initial releaseApr 26, 2023
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 3.385Fc1cccc2[nH]cc(C[CH]3NC(=O)[CH]4CCCN4C3=O)c12
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)F)c(c[nH]2)CC3C(=O)N4CCCC4C(=O)N3

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SMILES CANONICAL

CACTVS 3.385Fc1cccc2[nH]cc(C[C@@H]3NC(=O)[C@@H]4CCCN4C3=O)c12
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)F)c(c[nH]2)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3

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InChI

InChI 1.06InChI=1S/C16H16FN3O2/c17-10-3-1-4-11-14(10)9(8-18-11)7-12-16(22)20-6-2-5-13(20)15(21)19-12/h1,3-4,8,12-13,18H,2,5-7H2,(H,19,21)/t12-,13-/m0/s1

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InChIKey

InChI 1.06BDTWCDGKPNOPEO-STQMWFEESA-N

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PDB entries

Showing all 1 items

PDB-8hny:
Crystal structure of cytochrome P450 NasF5053 mutant E73S complexed with 5FCWP

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