(Q105375693)

English

(2R,3aS,6S,7aS)-N-[(2R,3S)-1-carbamimidoyl-2-ethoxypiperidin-3-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

N-(1-carbamimidoyl-2-ethoxypiperidin-3-yl)-6-hydroxy-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

1 reference

1 reference

680.353362496 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₅H₄₈N₆O₈

0 references

canonical SMILES

CCOC1C(NC(=O)C2CC3CCC(O)CC3N2C(=O)C(Cc2ccc(O)cc2)NC(=O)C(O)Cc2ccc(O)cc2)CCCN1C(=N)N

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isomeric SMILES

CCO[C@@H]1[C@@H](NC(=O)[C@H]2C[C@@H]3CC[C@H](O)C[C@@H]3N2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](O)Cc2ccc(O)cc2)CCCN1C(=N)N

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found in taxon

Microcystis viridis

1 reference

stated in

Aeruginosin 103-A, a thrombin inhibitor from the cyanobacterium Microcystis viridis

Identifiers

InChI

InChI=1S/C35H48N6O8/c1-2-49-34-26(4-3-15-40(34)35(36)37)38-31(46)29-18-22-9-14-25(44)19-28(22)41(29)33(48)27(16-20-5-10-23(42)11-6-20)39-32(47)30(45)17-21-7-12-24(43)13-8-21/h5-8,10-13,22,25-30,34,42-45H,2-4,9,14-19H2,1H3,(H3,36,37)(H,38,46)(H,39,47)/t22-,25-,26-,27+,28-,29+,30+,34+/m0/s1

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InChIKey

ZHFMOYWZDUNUOY-FBPASYBBSA-N

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1 reference

17 September 2022

inferred from InChIKey

(Q105375693)

(2R,3aS,6S,7aS)-N-[(2R,3S)-1-carbamimidoyl-2-ethoxypiperidin-3-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

Statements

Identifiers

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