CHEBI:189651 - dBET6

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name dBET6
ChEBI ID CHEBI:189651
Stars This entity has been manually annotated by a third party.
Submitter Jinyang Du
Supplier Information
Download Molfile XML SDF
Formula C42H45ClN8O7S
Net Charge 0
Average Mass 841.380
Monoisotopic Mass 840.28204
InChI InChI=1S/C42H45ClN8O7S/c1-23-24(2)59-42-35(23)37(26-13-15-27(43)16-14-26)46-29(38-49-48-25(3)50(38)42)21-33(53)44-19-8-6-4-5-7-9-20-45-34(54)22-58-31-12-10-11-28-36(31)41(57)51(40(28)56)30-17-18-32(52)47-39(30)55/h10-16,29-30H,4-9,17-22H2,1-3H3,(H,44,53)(H,45,54)(H,47,52,55)/t29-,30?/m0/s1
InChIKey JGQPZPLJOBHHBK-UFXYQILXSA-N
SMILES ClC1=C(C(=C(C2=N[C@](C=3N(C=4SC(=C(C42)C([H])([H])[H])C([H])([H])[H])C(=NN3)C([H])([H])[H])(C(C(=O)N(C(C(C(C(C(C(C(C(N(C(=O)C(OC=5C=6C(=O)N(C7(C(C(C(=O)N(C7=O)[H])([H])[H])([H])[H])[H])C(=O)C6C(=C(C5[H])[H])[H])([H])[H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])[H])([H])[H])[H])C(=C1[H])[H])[H])[H]
ChEBI Ontology
Outgoing dBET6 (CHEBI:189651) is a organic molecular entity (CHEBI:50860)
Manual Xref Database
121427831 ChemIDplus accession
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