(Q105114063)

English

IJQDLXUGOSXXAL-DVRIZHICSA-N

group of stereoisomers with the chemical formula C₇₂H₈₄N₁₈O₁₈S₆

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Statements

group of stereoisomers

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thiazole alkaloid

1 reference

thiazole alkaloid

biogenic cyclopeptide

1 reference

biogenic cyclopeptide

1,680.453523848 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₇₂H₈₄N₁₈O₁₈S₆

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canonical SMILES

C=C(NC(=O)C(=C)NC(=O)c1csc(C2=NC3c4csc(n4)C4N=C(S)c5csc(n5)C(C(C)(O)C(C)O)NC(=O)C5CSC(=N5)C(=CC)NC(=O)C(C(C)O)NC(=O)c5csc(n5)C3(CC2)NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC(=O)C(C(C)CC)NC2C=Cc3c(C(C)O)cc(nc3C2O)C(=O)OC4C)n1)C(=O)O

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isomeric SMILES

C=C(NC(=O)C(=C)NC(=O)c1csc(C2=NC3c4csc(n4)C4N=C(S)c5csc(n5)C(C(C)(O)C(C)O)NC(=O)C5CSC(=N5)/C(=C\C)NC(=O)C(C(C)O)NC(=O)c5csc(n5)C3(CC2)NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC(=O)C(C(C)CC)NC2C=Cc3c(C(C)O)cc(nc3C2O)C(=O)OC4C)n1)C(=O)O

1 reference

based on heuristic

inferred from InChI

Streptomyces tateyamensis

1 reference

Studies on thiopeptin antibiotics. I. Characteristics of thiopeptin B

Identifiers

InChI=1S/C72H84N18O18S6/c1-14-26(3)47-61(102)76-29(6)55(96)73-27(4)54(95)74-30(7)57(98)90-72-19-18-40(65-84-43(22-111-65)58(99)75-28(5)56(97)77-31(8)68(104)105)80-52(72)42-21-112-66(82-42)49(34(11)108-69(106)41-20-37(32(9)91)36-16-17-39(78-47)51(94)50(36)79-41)88-63(109)46-25-113-67(85-46)53(71(13,107)35(12)93)89-60(101)44-23-110-64(83-44)38(15-2)81-62(103)48(33(10)92)87-59(100)45-24-114-70(72)86-45/h15-17,20-22,24-26,29-30,32-35,39,44,47-49,51-53,78,91-94,107H,4-5,8,14,18-19,23H2,1-3,6-7,9-13H3,(H,73,96)(H,74,95)(H,75,99)(H,76,102)(H,77,97)(H,81,103)(H,87,100)(H,88,109)(H,89,101)(H,90,98)(H,104,105)/b38-15+

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IJQDLXUGOSXXAL-DVRIZHICSA-N

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2 references

15 September 2022

matched by identifier from

IJQDLXUGOSXXAL-DVRIZHICSA-N

mapping relation type

1 reference

matched by identifier from

International Chemical Identifier

InChI=1S/C72H84N18O18S6/c1-14-26(3)47-61(102)76-29(6)55(96)73-27(4)54(95)74-30(7)57(98)90-72-19-18-40(65-84-43(22-111-65)58(99)75-28(5)56(97)77-31(8)68(104)105)80-52(72)42-21-112-66(82-42)49(34(11)108-69(106)41-20-37(32(9)91)36-16-17-39(78-47)51(94)50(36)79-41)88-63(109)46-25-113-67(85-46)53(71(13,107)35(12)93)89-60(101)44-23-110-64(83-44)38(15-2)81-62(103)48(33(10)92)87-59(100)45-24-114-70(72)86-45/h15-17,20-22,24-26,29-30,32-35,39,44,47-49,51-53,78,91-94,107H,4-5,8,14,18-19,23H2,1-3,6-7,9-13H3,(H,73,96)(H,74,95)(H,75,99)(H,76,102)(H,77,97)(H,81,103)(H,87,100)(H,88,109)(H,89,101)(H,90,98)(H,104,105)/b38-15+

UniChem compound ID

1 reference

Natural Product Atlas ID

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

IJQDLXUGOSXXAL-DVRIZHICSA-N

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