(Q104085332)

English

N(1)Gly-DL-Leu-DL-Pro-DL-Trp-Gly-DL-Cys(2)-DL-Pro-DL-Ser-DL-Asp(1)-DL-xiIle-DL-Pro-Gly-DL-Trp-DL-Asn-DL-xiThr-DL-Pro-DL-Trp-DL-Ala-DL-Cys(2)-OH

group of stereoisomers with the chemical formula C₉₅H₁₂₅N₂₃O₂₄S₂

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Statements

group of stereoisomers

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biogenic cyclopeptide

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biogenic cyclopeptide

2,037.2846 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₉₅H₁₂₅N₂₃O₂₄S₂

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canonical SMILES

CCC(C)C1NC(=O)C2CC(=O)NCC(=O)NC(CC(C)C)C(=O)N3CCCC3C(=O)NC(Cc3c[nH]c4ccccc34)C(=O)NCC(=O)NC(CSSCC(C(=O)O)NC(=O)C(C)NC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C3CCCN3C(=O)C(C(C)O)NC(=O)C(CC(N)=O)NC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)CNC(=O)C3CCCN3C1=O)C(=O)N1CCCC1C(=O)NC(CO)C(=O)N2

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Identifiers

InChI=1S/C95H125N23O24S2/c1-7-48(4)78-93(139)117-30-14-24-69(117)87(133)102-43-76(124)104-61(34-52-39-98-58-22-12-9-19-55(52)58)83(129)107-63(36-73(96)121)84(130)114-79(50(6)120)94(140)118-31-17-27-72(118)89(135)110-62(35-53-40-99-59-23-13-10-20-56(53)59)82(128)103-49(5)80(126)112-68(95(141)142)46-144-143-45-67-92(138)116-29-16-26-71(116)90(136)111-66(44-119)86(132)108-64(85(131)113-78)37-74(122)100-41-75(123)105-65(32-47(2)3)91(137)115-28-15-25-70(115)88(134)109-60(81(127)101-42-77(125)106-67)33-51-38-97-57-21-11-8-18-54(51)57/h8-13,18-23,38-40,47-50,60-72,78-79,97-99,119-120H,7,14-17,24-37,41-46H2,1-6H3,(H2,96,121)(H,100,122)(H,101,127)(H,102,133)(H,103,128)(H,104,124)(H,105,123)(H,106,125)(H,107,129)(H,108,132)(H,109,134)(H,110,135)(H,111,136)(H,112,126)(H,113,131)(H,114,130)(H,141,142)

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AIWISRBXXSPKOW-UHFFFAOYSA-N

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1 reference

15 September 2022

1 reference

15 September 2022

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