IlePsi(CH2CH2)Ala-Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr (Q27132407)

CHEBI:63128 (English)

7 October 2016

chemical formula

C₆₉H₁₁₂N₁₆O₂₆

1 reference

CHEBI:63128 (English)

7 October 2016

canonical SMILES

CCC(C)C(CCC(C)C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(CN)OC2C(C(C(C(O2)CO)O)O)O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)N3CCCC3C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(C(C)O)C(=O)O)N

1 reference

CHEBI:63128 (English)

7 October 2016

isomeric SMILES

CC[C@H](C)[C@@H](CC[C@@H](C)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)N

1 reference

CHEBI:63128 (English)

InChI=1S/C69H112N16O26/c1-5-35(2)40(72)18-16-36(3)60(100)74-30-52(91)80-46(28-38-12-7-6-8-13-38)66(106)82-42(19-17-39(29-71)110-69-59(99)58(98)57(97)48(34-86)111-69)62(102)76-32-50(89)78-44(21-24-54(93)94)64(104)81-43(20-23-49(73)88)63(103)77-33-53(92)85-27-11-15-47(85)67(107)83-41(14-9-10-26-70)61(101)75-31-51(90)79-45(22-25-55(95)96)65(105)84-56(37(4)87)68(108)109/h6-8,12-13,35-37,39-48,56-59,69,86-87,97-99H,5,9-11,14-34,70-72H2,1-4H3,(H2,73,88)(H,74,100)(H,75,101)(H,76,102)(H,77,103)(H,78,89)(H,79,90)(H,80,91)(H,81,104)(H,82,106)(H,83,107)(H,84,105)(H,93,94)(H,95,96)(H,108,109)/t35-,36+,37+,39+,40+,41-,42-,43-,44-,45-,46-,47-,48+,56-,57-,58-,59+,69+/m0/s1

7 October 2016

Identifiers

InChI

1 reference

based on heuristic

inferred from SMILES

InChIKey

AJXCGTDBFQFAQU-RWMZETHSSA-N

2 references

CHEBI:63128 (English)

7 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(4S,10S,13S,19R,22R,23S)-22-Amino-4-{[(2S)-5-amino-1-({2-[(2S)-2-({(2S)-6-amino-1-[(2-{[(2S)-4-carboxy-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]amino}-1-oxo-2-butanyl]amino}-2-oxoethyl)amino]-1-oxo-2-hex (English)

7 October 2016

1 reference