GD007271

Name:

PALDIMYCIN B

Formula:

C43H62O23N4S3

Smiles:

CO[C@@H]1C[C@H](O[C@@H]2[C@H](O)C([C@]3(O)CC(=O)C(N)=C(C(=O)O)C3=O)O[C@H](COC(C)=O)[C@H]2OC(=O)C(NC(=S)SC[C@H](NC(C)=O)C(=O)O)C(C)SC[C@H](NC(C)=O)C(=O)O)O[C@H](C)[C@@]1(O)[C@H](C)OC(=O)C(C)C

Aglycone:

CC(=O)NC(CSC(=S)NC(C(=O)O)C(C)SCC(NC(C)=O)C(=O)O)C(=O)O.CCOC(=O)C(C)C.COC(C)=O.NC1=C(C(=O)O)C(=O)C(O)CC1=O

Sugarmoiety:

COC1CC(OC2C(O)C(O)OC(O)C2O)OC(C)C1(O)O

Other Identifiers

• CHEMBL2103892

AD00017

Formula: C3H6O2

Smiles:

COC(C)=O

HBA:	2	RingCount:	0
HBD:	0	FractionCSP3:	0.67
AlogP:	0.18	Num_rotatable_bonds:	0
MolWt:	74.08	Num_heavy_atoms:	5
TPSA:	26.3	NumAromaticRings:	0

AD03772

Formula: C7H7O5N

Smiles:

NC1=C(C(=O)O)C(=O)C(O)CC1=O

HBA:	6	RingCount:	1
HBD:	4	FractionCSP3:	0.29
AlogP:	-1.81	Num_rotatable_bonds:	1
MolWt:	185.13	Num_heavy_atoms:	13
TPSA:	117.69	NumAromaticRings:	0

AD05930

Formula: C15H23O8N3S3

Smiles:

CC(=O)NC(CSC(=S)NC(C(=O)O)C(C)SCC(NC(C)=O)C(=O)O)C(=O)O

HBA:	11	RingCount:	0
HBD:	6	FractionCSP3:	0.6
AlogP:	-0.65	Num_rotatable_bonds:	12
MolWt:	469.56	Num_heavy_atoms:	29
TPSA:	182.13	NumAromaticRings:	0

AD05931

Formula: C6H12O2

Smiles:

CCOC(=O)C(C)C

HBA:	2	RingCount:	0
HBD:	0	FractionCSP3:	0.83
AlogP:	1.21	Num_rotatable_bonds:	2
MolWt:	116.16	Num_heavy_atoms:	8
TPSA:	26.3	NumAromaticRings:	0