Gly-Ala(thiazol-4-yl)-Ala-Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr (Q27131844)

CHEBI:62398 (English)

7 October 2016

chemical formula

C₇₀H₁₀₇N₁₉O₂₈S

1 reference

CHEBI:62398 (English)

7 October 2016

canonical SMILES

CC(C(C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(CCC(CN)OC2C(C(C(C(O2)CO)O)O)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)CNC(=O)C(C)NC(=O)C(CC4=CSC=N4)NC(=O)CN)O

1 reference

CHEBI:62398 (English)

7 October 2016

isomeric SMILES

C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC4=CSC=N4)NC(=O)CN)O

1 reference

CHEBI:62398 (English)

InChI=1S/C70H107N19O28S/c1-34(80-66(111)45(83-49(93)26-73)24-37-32-118-33-79-37)60(105)75-27-52(96)84-44(23-36-9-4-3-5-10-36)67(112)86-40(14-13-38(25-72)116-70-59(104)58(103)57(102)47(31-90)117-70)62(107)77-29-50(94)81-42(16-19-54(98)99)64(109)85-41(15-18-48(74)92)63(108)78-30-53(97)89-22-8-12-46(89)68(113)87-39(11-6-7-21-71)61(106)76-28-51(95)82-43(17-20-55(100)101)65(110)88-56(35(2)91)69(114)115/h3-5,9-10,32-35,38-47,56-59,70,90-91,102-104H,6-8,11-31,71-73H2,1-2H3,(H2,74,92)(H,75,105)(H,76,106)(H,77,107)(H,78,108)(H,80,111)(H,81,94)(H,82,95)(H,83,93)(H,84,96)(H,85,109)(H,86,112)(H,87,113)(H,88,110)(H,98,99)(H,100,101)(H,114,115)/t34-,35+,38+,39-,40-,41-,42-,43-,44-,45-,46-,47+,56-,57-,58-,59+,70+/m0/s1

7 October 2016

Identifiers

InChI

1 reference

based on heuristic

inferred from SMILES

InChIKey

XPIOMZFCMPCRCW-SOGKGEDRSA-N

2 references

CHEBI:62398 (English)

7 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(4S,7S,13S,16S,22S)-1-Amino-22-{[(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-hexanyl} (English)

7 October 2016

1 reference