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- ChemComp-I9G: 8-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-5-(morpholin-4-yl)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: I9G
NameName: 8-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-5-(morpholin-4-yl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3
Synonyms: UNC10201652-glucuronic acid conjugate

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Chemical information

Composition
Formula: C26H33N7O7S / Number of atoms: 74 / Formula weight: 587.648 / Formal charge: 0
Others

6bmj
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: I9G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BMJ
History
Create componentNov 15, 2017
Modify synonymsJun 5, 2020
Initial releaseNov 10, 2021
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

ACDLabs 12.01C7(O)C(O)C(N1CCN(CC1)c2c3c(nnn2)c4c(s3)nc(c5c4CCCC5)N6CCOCC6)OC(C7O)C(=O)O
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]([CH]1O)C(O)=O)N2CCN(CC2)c3nnnc4c3sc5nc(N6CCOCC6)c7CCCCc7c45
OpenEye OEToolkits 2.0.6C1CCc2c(c3c4c(c(nnn4)N5CCN(CC5)C6C(C(C(C(O6)C(=O)O)O)O)O)sc3nc2N7CCOCC7)C1

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SMILES CANONICAL

CACTVS 3.385O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)N2CCN(CC2)c3nnnc4c3sc5nc(N6CCOCC6)c7CCCCc7c45
OpenEye OEToolkits 2.0.6C1CCc2c(c3c4c(c(nnn4)N5CCN(CC5)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)sc3nc2N7CCOCC7)C1

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InChI

InChI 1.03InChI=1S/C26H33N7O7S/c34-17-18(35)20(26(37)38)40-25(19(17)36)33-7-5-31(6-8-33)23-21-16(28-30-29-23)15-13-3-1-2-4-14(13)22(27-24(15)41-21)32-9-11-39-12-10-32/h17-20,25,34-36H,1-12H2,(H,37,38)/t17-,18-,19+,20-,25+/m0/s1

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InChIKey

InChI 1.03AQRGEQSNANJABA-WFFUTXBBSA-N

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SYSTEMATIC NAME

ACDLabs 12.018-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-5-(morpholin-4-yl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinoline
OpenEye OEToolkits 2.0.6(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[4-(8-morpholin-4-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-1,7,9,12,14,16-hexaen-13-yl)piperazin-1-yl]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

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PDB entries

Showing all 3 items

PDB-7kgy:
Beta-glucuronidase from Faecalibacterium prausnitzii bound to the inhibitor UNC10201652-glucuronide

PDB-8gen:
E. eligens beta-glucuronidase bound to UNC10201652-glucuronide

PDB-8ges:
R. hominis 2 beta-glucuronidase bound to UNC10201652-glucuronide

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