(Q104993208)

English

Unk-Leu-D-Glu-D-Ile-Lys(1)-D-Orn-Ile-Phe-His-D-Asp-Asn-(1)

chemical compound

In more languages

Statements

type of chemical entity

0 references

1 reference

based on heuristic

inferred from SMILES

1,418.701656676 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₆₆H₉₈N₁₆O₁₇S

0 references

canonical SMILES

CCC(C)C(=O)c1nc(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC2CCCCNC(=O)C(CC(N)=O)NC(=O)C(CC(=O)O)NC(=O)C(Cc3cnc[nH]3)NC(=O)C(Cc3ccccc3)NC(=O)C(C(C)CC)NC(=O)C(CCCN)NC2=O)C(C)CC)cs1

0 references

isomeric SMILES

CC[C@@H](C)C(=O)c1nc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](C(=O)N[C@H]2CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCCN)NC2=O)[C@H](C)CC)cs1

0 references

Bacillus licheniformis

3 references

Further evidence for the presence of a thiazoline ring in the isoleucylcysteine dipeptide intermediate in bacitracin biosynthesis

Isolation of bacitracins A and F by high-speed counter-current chromatography

Total structures and antimicrobial activity of bacitracin minor components

Identifiers

InChI=1S/C66H98N16O17S/c1-9-35(6)52(82-58(92)42(22-23-50(84)85)73-59(93)43(26-34(4)5)75-63(97)48-32-100-66(80-48)54(88)37(8)11-3)64(98)74-40-20-15-16-25-70-55(89)46(29-49(68)83)77-62(96)47(30-51(86)87)78-61(95)45(28-39-31-69-33-71-39)76-60(94)44(27-38-18-13-12-14-19-38)79-65(99)53(36(7)10-2)81-57(91)41(21-17-24-67)72-56(40)90/h12-14,18-19,31-37,40-47,52-53H,9-11,15-17,20-30,67H2,1-8H3,(H2,68,83)(H,69,71)(H,70,89)(H,72,90)(H,73,93)(H,74,98)(H,75,97)(H,76,94)(H,77,96)(H,78,95)(H,79,99)(H,81,91)(H,82,92)(H,84,85)(H,86,87)/t35-,36+,37-,40+,41-,42-,43+,44+,45+,46+,47-,52-,53+/m1/s1

0 references

FCLQHQCOKGKLHR-CTPTXMPVSA-N

0 references

3 references

26 December 2021

15 September 2022

matched by identifier from

FCLQHQCOKGKLHR-CTPTXMPVSA-N

mapping relation type

1 reference

matched by identifier from

International Chemical Identifier

InChI=1S/C66H98N16O17S/c1-9-35(6)52(82-58(92)42(22-23-50(84)85)73-59(93)43(26-34(4)5)75-63(97)48-32-100-66(80-48)54(88)37(8)11-3)64(98)74-40-20-15-16-25-70-55(89)46(29-49(68)83)77-62(96)47(30-51(86)87)78-61(95)45(28-39-31-69-33-71-39)76-60(94)44(27-38-18-13-12-14-19-38)79-65(99)53(36(7)10-2)81-57(91)41(21-17-24-67)72-56(40)90/h12-14,18-19,31-37,40-47,52-53H,9-11,15-17,20-30,67H2,1-8H3,(H2,68,83)(H,69,71)(H,70,89)(H,72,90)(H,73,93)(H,74,98)(H,75,97)(H,76,94)(H,77,96)(H,78,95)(H,79,99)(H,81,91)(H,82,92)(H,84,85)(H,86,87)/t35-,36+,37-,40+,41-,42-,43+,44+,45+,46+,47-,52-,53+/m1/s1

UniChem compound ID

1 reference

Natural Product Atlas ID

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

FCLQHQCOKGKLHR-CTPTXMPVSA-N

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