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- ChemComp-4IL: 13-Oxofumitremorgin B -

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Basic information

EntryDatabase: PDB chemical components / ID: 4IL
NameName: 13-Oxofumitremorgin B
Synonyms: (1R,12S,15S)-1-hydroxy-7-methoxy-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-2,14,20-trione

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Chemical information

Composition
Formula: C27H31N3O5 / Number of atoms: 66 / Formula weight: 477.552 / Formal charge: 0
Others

7wsb

Type: non-polymer / PDB classification: HETAIN / Three letter code: 4IL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7WSB
History
Create componentFeb 2, 2022
Initial releaseJul 6, 2022
External linksUniChem / ChemSpider / NMRShiftDB / Nikkaji / 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 3.385COc1ccc2c(c1)n(CC=C(C)C)c3[CH](C=C(C)C)N4C(=O)[CH]5CCCN5C(=O)[C]4(O)C(=O)c23
OpenEye OEToolkits 2.0.7CC(=CCn1c2cc(ccc2c3c1C(N4C(=O)C5CCCN5C(=O)C4(C3=O)O)C=C(C)C)OC)C

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SMILES CANONICAL

CACTVS 3.385COc1ccc2c(c1)n(CC=C(C)C)c3[C@H](C=C(C)C)N4C(=O)[C@@H]5CCCN5C(=O)[C@]4(O)C(=O)c23
OpenEye OEToolkits 2.0.7CC(=CCn1c2cc(ccc2c3c1[C@@H](N4C(=O)[C@@H]5CCCN5C(=O)[C@@]4(C3=O)O)C=C(C)C)OC)C

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InChI

InChI 1.03InChI=1S/C27H31N3O5/c1-15(2)10-12-28-20-14-17(35-5)8-9-18(20)22-23(28)21(13-16(3)4)30-25(32)19-7-6-11-29(19)26(33)27(30,34)24(22)31/h8-10,13-14,19,21,34H,6-7,11-12H2,1-5H3/t19-,21-,27+/m0/s1

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InChIKey

InChI 1.03PKXCLEPXRNTYPU-BKCZMFJTSA-N

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PDB entries

Showing all 1 items

PDB-7wsb:
The ternary complex structure of FtmOx1 with a-ketoglutarate and 13-oxo-fumitremorgin B

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