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- ChemComp-7TG: [(1S,3S,6S,7S,8R,9S)-6-[(4-methoxyphenyl)methyl]-3-(methylamino)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7TG
NameName: [(1S,3S,6S,7S,8R,9S)-6-[(4-methoxyphenyl)methyl]-3-(methylamino)-7-oxidanyl-5-azatricyclo[6.3.1.0^1,5]dodecan-9-yl] dihydrogen phosphate

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Chemical information

Composition
Formula: C20H31N2O6P / Number of atoms: 60 / Formula weight: 426.444 / Formal charge: 0
Others

7vr3
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7TG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7VR3
History
Create componentOct 25, 2021
Initial releaseDec 13, 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 3.385CN[CH]1CN2[CH](Cc3ccc(OC)cc3)[CH](O)[CH]4C[C]2(CC[CH]4O[P](O)(O)=O)C1
OpenEye OEToolkits 2.0.7CNC1CC23CCC(C(C2)C(C(N3C1)Cc4ccc(cc4)OC)O)OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385CN[C@@H]1CN2[C@@H](Cc3ccc(OC)cc3)[C@@H](O)[C@H]4C[C@@]2(CC[C@@H]4O[P](O)(O)=O)C1
OpenEye OEToolkits 2.0.7CN[C@H]1C[C@]23CC[C@@H]([C@H](C2)[C@@H]([C@@H](N3C1)Cc4ccc(cc4)OC)O)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C20H31N2O6P/c1-21-14-10-20-8-7-18(28-29(24,25)26)16(11-20)19(23)17(22(20)12-14)9-13-3-5-15(27-2)6-4-13/h3-6,14,16-19,21,23H,7-12H2,1-2H3,(H2,24,25,26)/t14-,16-,17-,18-,19-,20+/m0/s1

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InChIKey

InChI 1.03CIISYBZFZSWZLX-KKMIJOEASA-N

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PDB entries

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PDB-8w7d:
Crystal structure of EcPPAT-FR901483 complex

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