Reaction

Enzyme

Reference


Depth

2

Size

8

Atom

2

ID

PTDBDEP00049

Smiles

cc1c[nH]cc1CC

Reaction smiles

cc1c[nH]cc1CC.CC(C)=CCOP(=O)([O-])OP(=O)([O-])[O-]>>cc1cN[C@H]2NCC[C@@]12CC=C(C)C.[O-]P(=O)([O-])OP(=O)([O-])([O-]).[H+]

Reaction smarts

[#6H]-[#6]-[#6]1:[#6]:[#7H]:[#6]:[#6]:1:[#6].[CH3][CH0]([CH3])=[CH1][CH2:1][O:2]P(=O)([O-])OP(=O)([O-])([O-])>>[#6]-[#6](-[#6])=[#6]-[#6]-[#6]12-[#6]-[#6H]-[#7]-[#6H]-1-[#7]-[#6]:[#6]-2:[#6].[O-]P(=O)([O-])OP(=O)([O-])([O-]).[H+]

Depth

3

Size

12

Atom

3

ID

PTDBDEP00050

Smiles

ccc1c(C[C@@H](C)N)c[nH]c1c

Reaction smiles

ccc1c(C[C@@H](C)N)c[nH]c1c.CC(C)=CCOP(=O)([O-])OP(=O)([O-])[O-]>>ccc1c(c)N[C@H]2N(C)[C@H](C)C[C@@]12CC=C(C)C.[O-]P(=O)([O-])OP(=O)([O-])([O-]).[H+]

Reaction smarts

[#6]-[#6H](-[#6]-[#6]1:[#6]:[#7H]:[#6](:[#6]):[#6]:1:[#6]:[#6])-[#7].[CH3][CH0]([CH3])=[CH1][CH2:1][O:2]P(=O)([O-])OP(=O)([O-])([O-])>>[#6]-[#6](-[#6])=[#6]-[#6]-[#6]12-[#6]-[#6H](-[#6])-[#7](-[#6])-[#6H]-1-[#7]-[#6](:[#6]):[#6]-2:[#6]:[#6].[O-]P(=O)([O-])OP(=O)([O-])([O-]).[H+]

Depth

4

Size

16

Atom

5

ID

PTDBDEP00051

Smiles

CN[C@@H](Cc1c[nH]c2ccccc12)C(N)=O

Reaction smiles

CN[C@@H](Cc1c[nH]c2ccccc12)C(N)=O.CC(C)=CCOP(=O)([O-])OP(=O)([O-])[O-]>>CC(C)=CC[C@@]12C[C@H]3C(=O)NCC(=O)N3[C@@H]1Nc1ccccc12.[O-]P(=O)([O-])OP(=O)([O-])([O-]).[H+]

Reaction smarts

[#7]-[#6](=[#8])-[#6H](-[#6]-[#6]1:[#6]:[#7H]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#7]-[#6].[CH3][CH0]([CH3])=[CH1][CH2:1][O:2]P(=O)([O-])OP(=O)([O-])([O-])>>[#6]-[#6](-[#6])=[#6]-[#6]-[#6]12-[#6]-[#6H]3-[#6](=[#8])-[#7]-[#6H]-[#6](=[#8])-[#7]-3-[#6H]-1-[#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-2.[O-]P(=O)([O-])OP(=O)([O-])([O-]).[H+]

Depth

5

Size

18

Atom

6

ID

PTDBDEP00052

Smiles

O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)N1

Reaction smiles

O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)N1.CC(C)=CCOP(=O)([O-])OP(=O)([O-])[O-]>>CC(C)=CC[C@@]12C[C@H]3C(=O)N[C@@H](C)C(=O)N3[C@@H]1Nc1ccccc12.[O-]P(=O)([O-])OP(=O)([O-])([O-]).[H+]

Reaction smarts

[#6H]1-[#7]-[#6](=[#8])-[#6H](-[#6]-[#6]2:[#6]:[#7H]:[#6]3:[#6]:[#6]:[#6]:[#6]:[#6]:2:3)-[#7]-[#6]-1=[#8].[CH3][CH0]([CH3])=[CH1][CH2:1][O:2]P(=O)([O-])OP(=O)([O-])([O-])>>[#6]-[#6](-[#6])=[#6]-[#6]-[#6]12-[#6]-[#6H]3-[#6](=[#8])-[#7]-[#6H](-[#6])-[#6](=[#8])-[#7]-3-[#6H]-1-[#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-2.[O-]P(=O)([O-])OP(=O)([O-])([O-]).[H+]