Collections:
Molecule Structure with Directed Bonds
How to specify a directed bond at a stereocenter in a molecule structure in Ketcher file format?
✍: FYIcenter.com
You need to use the optional "stereo" property
to specify a directed bond at a stereocenter
in a molecule structure.
For example:
"stereo": 1 - for a upward bond
"stereo": 6 - for a downward bond
Note that the "atom" object at the stereocenter should also be given the "stereoLabel" property to indicate the type of the stereocenter. For example,
"stereoLabel": "abs" - absolute stereochemistry, i.e. chirality
Here is a Ketcher file for a molecule with a stereocenter:
{
"root": {
"nodes": [
{
"$ref": "mol0"
}
]
},
"mol0": {
"type": "molecule",
"atoms": [
{
"label": "O",
"location": [
1.7419872981077809,
-3.7750000000000004,
0
]
},
{
"label": "C",
"location": [
2.6080127018922195,
-3.2750000000000004,
0
],
"stereoLabel": "abs"
},
{
"label": "N",
"location": [
3.199038105676658,
-3.9750000000000005,
0
]
},
{
"label": "C",
"location": [
2.6080127018922195,
-2.2750000000000004,
0
]
},
{
"label": "H",
"location": [
3.499038105676658,
-3.25,
0
]
}
],
"bonds": [
{
"type": 1,
"atoms": [
0,
1
]
},
{
"type": 1,
"atoms": [
1,
2
],
"stereo": 1
},
{
"type": 1,
"atoms": [
1,
3
]
},
{
"type": 1,
"atoms": [
1,
4
],
"stereo": 6
}
]
}
}
⇒ Bond Type Codes in Ketcher File
⇐ Ketcher File Structure for Molecule
2024-03-07, 1147🔥, 0💬
Popular Posts:
Molecule Summary: ID: FYI-1003110 Names: InChIKey: AUJKAZPNMXBSIW-NKPNRJPBS A-NSMILES: Oc1ccccc1.Sc1...
Molecule Summary: ID: FYI-1003292 Names: InChIKey: VLRMZSVODBTYSV-UHFFFAOYS A-NSMILES: COc3cccc(c2nc...
Molecule Summary: ID: FYI-1003865 Names: InChIKey: YIWALJCACDQZCP-DYESRHJHS A-NSMILES: C=C1CCC=C[C@H...
Molecule Summary: ID: FYI-1000199 SMILES: N[C@H]1CCN(Cc2ccn3ncncc2 3)C[C@H]1OReceived at FYIcenter.c...
Molecule Summary: ID: FYI-1002226 Names: InChIKey: RJNJNLPEYZFHEL-HKWRFOASS A-NSMILES: CC5=C(C(N)=O)...