(Q115971478)

English

(2S)-2-[(2R,5S,8R,11R,14S,17S)-17-(3-aminopropyl)-11-benzyl-14-[(2R)-butan-2-yl]-5-[(5-chloro-1H-indol-3-yl)methyl]-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-2-hydroxyacetamide

chemical compound

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type of chemical entity

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subclass of

2-[17-(3-aminopropyl)-11-benzyl-14-butan-2-yl-5-[(5-chloro-1H-indol-3-yl)methyl]-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-2-hydroxyacetamide

1 reference

based on heuristic

inferred from InChIKey

mass

823.378387368 dalton

1 reference

1 reference

C₄₀H₅₄ClN₉O₈

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canonical SMILES

O=C(N)C(O)C1NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC2=CNC=3C=CC(Cl)=CC32)C(C)C)CC=4C=CC=CC4)C(C)CC)CCCN

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isomeric SMILES

CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccc(Cl)cc23)NC(=O)[C@@H]([C@H](O)C(N)=O)NC(=O)[C@H](CCCN)NC1=O

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found in taxon

Streptomyces noursei

1 reference

stated in

Noursamycins, Chlorinated Cyclohexapeptides Identified from Molecular Networking of Streptomyces noursei NTR-SR4

Identifiers

InChI

InChI=1S/C40H54ClN9O8/c1-5-21(4)31-39(57)45-27(12-9-15-42)35(53)50-32(33(51)34(43)52)40(58)47-29(17-23-19-44-26-14-13-24(41)18-25(23)26)37(55)48-30(20(2)3)38(56)46-28(36(54)49-31)16-22-10-7-6-8-11-22/h6-8,10-11,13-14,18-21,27-33,44,51H,5,9,12,15-17,42H2,1-4H3,(H2,43,52)(H,45,57)(H,46,56)(H,47,58)(H,48,55)(H,49,54)(H,50,53)/t21-,27+,28-,29+,30-,31+,32-,33+/m1/s1

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InChIKey

AUAKLAUQIRQCCF-XMDALUGASA-N

0 references

2 references

3 January 2023

inferred from InChIKey

matched by identifier from

InChIKey

AUAKLAUQIRQCCF-XMDALUGASA-N

1 reference

(Q115971478)

(2S)-2-[(2R,5S,8R,11R,14S,17S)-17-(3-aminopropyl)-11-benzyl-14-[(2R)-butan-2-yl]-5-[(5-chloro-1H-indol-3-yl)methyl]-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-2-hydroxyacetamide

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