DeepSeMS

Job ID: deepsems-aaaaaaaa-bbbb-cccc-dddd-eeeeeeeeeeee

Job name: DeepSeMS example job

Submitted:

Updated:

Biosynthetic region:

Original_ID	scaffold	Start	End	Length	Product types	Protoclusters product types
Streptomyces coelicolor A3(2) strain CFB_NBC_0001 chromosome, complete genome	NZ_CP042324.1	6881448	6951651	70203	T1PKS;butyrolactone	T1PKS;butyrolactone

Biosynthetic features:

Details:

Select a biosynthetic feature to view the details

Predicted secondary metabolite structures:

*Log probabilities score resulted from the neural network model of DeepSeMS, only significant within each prediction.
**Compared against known secondary metabolites from the MIBiG database (version 3.1) by structural similarity.
SMILES	Score*	Molecular formula	Molecular weight	QED	Synthetic accessibility	Similar known SM**	Structural similarity
O=C1C(NC(C(C=CC=CCCCC)=O)O)CSC(=O)C2=C(C=CC(C3=CC=CC=C3O)C(=O)N2)CC(C)C1	72.86	C30H36N2O6S	552.69	0.16	5.39	glidobactin	0.32
O=C1C(NC(C)=O)CSC(=C2C=CCCN2)C=C(C(C=CC)=O)O1	67.13	C17H20N2O4S	348.42	0.59	4.34	coelimycin P1	1.0
O=C1C(NC(=O)C)CSC(=C2C=CCCN2)C=C(C(C)=CC=CCCC(CC(C)=O)O)O1	65.57	C24H32N2O5S	460.6	0.38	4.69	coelimycin P1	0.61
O=C1C(NC(=O)C)CSC(=C2C=CCCN2)C=C(C(C=CC=CC)=O)O1	62.33	C19H22N2O4S	374.46	0.45	4.4	coelimycin P1	0.87
O=C1C(NC(=O)C)CSC(=C2C=CCCN2)C=C(C(C=CCCC)=O)O1	60.7	C19H24N2O4S	376.48	0.57	4.27	coelimycin P1	0.82
O=C1C(N)=C2C=C(C=CC3C=C(C)C=CCC(CC(=O)CC)O3)OC2=C1C(C)=CC(C)=O	60.05	C26H29NO5	435.52	0.66	4.93	streptoketide B	0.25
O=C1C(NC(=O)C)CSC(=C2C=CCCN2)C=C(C(C)=CC=CCCC)O1	58.82	C21H28N2O3S	388.53	0.55	4.38	coelimycin P1	0.66
C1(CC(C=CC=CCCC)=O)=CC(CC(C=CC=CC)=O)=CC(O)=C1	49.87	C22H26O3	338.45	0.5	3.15	xenolozoyenone	0.3