Gly-Gln-Ala-Gly-Ala(thiazol-4-yl)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr (Q27131849)

CHEBI:62401 (English)

7 October 2016

chemical formula

C₆₆H₁₀₆N₂₀O₂₉S

1 reference

CHEBI:62401 (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=CSC=N3)NC(=O)CNC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)CN)O

1 reference

CHEBI:62401 (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=CSC=N3)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)CN)O

1 reference

CHEBI:62401 (English)

InChI=1S/C66H106N20O29S/c1-30(77-60(107)37(11-15-44(71)90)78-45(91)22-69)56(103)72-23-48(94)81-40(20-32-28-116-29-76-32)63(110)83-35(9-8-33(21-68)114-66-55(102)54(101)53(100)42(27-87)115-66)58(105)74-25-46(92)79-38(12-16-50(96)97)61(108)82-36(10-14-43(70)89)59(106)75-26-49(95)86-19-5-7-41(86)64(111)84-34(6-3-4-18-67)57(104)73-24-47(93)80-39(13-17-51(98)99)62(109)85-52(31(2)88)65(112)113/h28-31,33-42,52-55,66,87-88,100-102H,3-27,67-69H2,1-2H3,(H2,70,89)(H2,71,90)(H,72,103)(H,73,104)(H,74,105)(H,75,106)(H,77,107)(H,78,91)(H,79,92)(H,80,93)(H,81,94)(H,82,108)(H,83,110)(H,84,111)(H,85,109)(H,96,97)(H,98,99)(H,112,113)/t30-,31+,33+,34-,35-,36-,37-,38-,39-,40-,41-,42+,52-,53-,54-,55+,66+/m0/s1

7 October 2016

Identifiers

InChI

1 reference

based on heuristic

inferred from SMILES

InChIKey

CRACQSMEUCTLLC-NUQYLKCFSA-N

2 references

CHEBI:62401 (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