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- ChemComp-E5I: (1Z,3E,5S,8R,9S,10S,11R,13R,15R,16S,18Z,24S,25S)-11-ethyl-2,24-di... -

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Basic information

EntryDatabase: PDB chemical components / ID: E5I
NameName: (1Z,3E,5S,8R,9S,10S,11R,13R,15R,16S,18Z,24S,25S)-11-ethyl-2,24-dihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.09,13.08,15.05,16]octacosa-1(2),3,18-triene-7,20,27,28-tetraone
Synonyms: 10-Epi-maltophilin

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Chemical information

Composition
Formula: C29H38N2O6 / Number of atoms: 75 / Formula weight: 510.622 / Formal charge: 0
Others

8jnc

Type: non-polymer / PDB classification: HETAIN / Three letter code: E5I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8JNC
History
Create componentJun 14, 2023
Initial releaseNov 15, 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 3.385CC[CH]1C[CH]2C[CH]3[CH]4CC=CC(=O)NCC[CH](O)[CH]5NC(=O)C(=C(O)C=C[CH]4CC(=O)[CH]3[CH]2[CH]1C)C5=O
OpenEye OEToolkits 2.0.7CCC1CC2CC3C4CC=CC(=O)NCCC(C5C(=O)C(=C(C=CC4CC(=O)C3C2C1C)O)C(=O)N5)O

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SMILES CANONICAL

CACTVS 3.385CC[C@@H]1C[C@@H]2C[C@@H]3[C@H]4C\C=C/C(=O)NCC[C@H](O)[C@@H]5NC(=O)\C(=C(O)\C=C\[C@@H]4CC(=O)[C@H]3[C@@H]2[C@H]1C)C5=O
OpenEye OEToolkits 2.0.7CC[C@@H]1C[C@@H]2C[C@@H]3[C@H]4C/C=C\C(=O)NCC[C@@H]([C@H]5C(=O)/C(=C(\C=C\[C@@H]4CC(=O)[C@H]3[C@@H]2[C@H]1C)/O)/C(=O)N5)O

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InChI

InChI 1.06InChI=1S/C29H38N2O6/c1-3-15-11-17-12-19-18-5-4-6-23(35)30-10-9-21(33)27-28(36)26(29(37)31-27)20(32)8-7-16(18)13-22(34)25(19)24(17)14(15)2/h4,6-8,14-19,21,24-25,27,32-33H,3,5,9-13H2,1-2H3,(H,30,35)(H,31,37)/b6-4-,8-7+,26-20-/t14-,15+,16+,17+,18-,19+,21-,24+,25-,27-/m0/s1

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InChIKey

InChI 1.06GXFBXYRIFPTSTH-CDAWCUIISA-N

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PDB entries

Showing all 1 items

PDB-8jnc:
Crystal structure of cytochrome P450 IkaD from Streptomyces sp. ZJ306, in complex with the substrate 10-epi-maltophilin

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