(Q27139679)

({[(1r,7r)-4-(4-Acetamidophenyl)-3,5-dioxo-4-azatricyclo[5.2.2.0~2,6~]undec-1-yl]carbamoyl}oxy)acetic acid (English)

7 October 2016

chemical formula

C₂₁H₂₃N₃O₇

0 references

canonical SMILES

CC(=NC1=CC=C(C=C1)N2C(C3(C4(CCC(CC4)(C3(C2=O)[H])N=C(O)OCC(=O)O)[H])[H])=O)O

1 reference

{[(1r,7r)-4-(4-acetamidophenyl)-3,5-dioxo-4-azatricyclo[5.2.2.0(2,6)]undec-1-yl]carbamoyloxy}acetic acid (English)

7 October 2016

isomeric SMILES

CC(=NC1=CC=C(C=C1)N2C(C3([C@]4(CC[C@](CC4)(C3(C2=O)[H])N=C(O)OCC(=O)O)[H])[H])=O)O

1 reference

{[(1r,7r)-4-(4-acetamidophenyl)-3,5-dioxo-4-azatricyclo[5.2.2.0(2,6)]undec-1-yl]carbamoyloxy}acetic acid (English)

InChI=1S/C21H23N3O7/c1-11(25)22-13-2-4-14(5-3-13)24-18(28)16-12-6-8-21(9-7-12,17(16)19(24)29)23-20(30)31-10-15(26)27/h2-5,12,16-17H,6-10H2,1H3,(H,22,25)(H,23,30)(H,26,27)/t12-,16?,17?,21-

7 October 2016

Identifiers

InChI

1 reference

{[(1r,7r)-4-(4-acetamidophenyl)-3,5-dioxo-4-azatricyclo[5.2.2.0(2,6)]undec-1-yl]carbamoyloxy}acetic acid (English)

WBCOLMYVEBTZOA-BYGYDQHBSA-N

7 October 2016

InChIKey

2 references

{[(1r,7r)-4-(4-acetamidophenyl)-3,5-dioxo-4-azatricyclo[5.2.2.0(2,6)]undec-1-yl]carbamoyloxy}acetic acid (English)

7 October 2016

stated in

ChEBI release 2020-09-01

1 reference

({[(1r,7r)-4-(4-Acetamidophenyl)-3,5-dioxo-4-azatricyclo[5.2.2.0~2,6~]undec-1-yl]carbamoyl}oxy)acetic acid (English)

7 October 2016

ChEBI ID

71523

mapping relation type

1 reference

Immune Epitope Database and Analysis Resource

{[(1r,7r)-4-(4-acetamidophenyl)-3,5-dioxo-4-azatricyclo[5.2.2.0(2,6)]undec-1-yl]carbamoyloxy}acetic acid (English)

7 October 2016

1 reference

IEDB Epitope ID

180350