Gly-Aic-Ala-Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr (Q27131853)

CHEBI:62405 (English)

7 October 2016

chemical formula

C₇₄H₁₁₀N₁₈O₂₈

1 reference

CHEBI:62405 (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)C4(CC5=CC=CC=C5C4)NC(=O)CN)O

1 reference

CHEBI:62405 (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)C4(CC5=CC=CC=C5C4)NC(=O)CN)O

1 reference

CHEBI:62405 (English)

InChI=1S/C74H110N18O28/c1-37(83-73(118)74(91-52(96)31-77)28-40-13-6-7-14-41(40)29-74)63(108)79-32-55(99)86-48(27-39-11-4-3-5-12-39)69(114)88-44(18-17-42(30-76)119-72-62(107)61(106)60(105)50(36-93)120-72)65(110)81-34-53(97)84-46(20-23-57(101)102)67(112)87-45(19-22-51(78)95)66(111)82-35-56(100)92-26-10-16-49(92)70(115)89-43(15-8-9-25-75)64(109)80-33-54(98)85-47(21-24-58(103)104)68(113)90-59(38(2)94)71(116)117/h3-7,11-14,37-38,42-50,59-62,72,93-94,105-107H,8-10,15-36,75-77H2,1-2H3,(H2,78,95)(H,79,108)(H,80,109)(H,81,110)(H,82,111)(H,83,118)(H,84,97)(H,85,98)(H,86,99)(H,87,112)(H,88,114)(H,89,115)(H,90,113)(H,91,96)(H,101,102)(H,103,104)(H,116,117)/t37-,38+,42+,43-,44-,45-,46-,47-,48-,49-,50+,59-,60-,61-,62+,72+/m0/s1

7 October 2016

Identifiers

InChI

1 reference

based on heuristic

inferred from SMILES

InChIKey

DJVVWTUDWWWQRI-PIBLHNSSSA-N

2 references

CHEBI:62405 (English)

7 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(3S,9S,12S,18S)-1-{2-[(Aminoacetyl)amino]-2,3-dihydro-1H-inden-2-yl}-18-{[(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] (English)

7 October 2016

1 reference