GD000005

Name:

ZORBAMYCIN

Formula:

C54H87O21N17S2

Smiles:

Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](CCO)[C@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCC1=N[C@H](c2nc(C(=O)NCCCC(=N)N)cs2)CS1)C(C)(C)O)C(C)O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(N)=O)[C@H]1O

Aglycone:

Cc1c(N)nc(C(CC(N)=O)NCC(N)C(N)=O)nc1C(=O)NC(C(=O)NC(CCO)C(O)C(C)C(=O)NC(C(=O)NCCC1=NC(c2nc(C(=O)NCCCC(=N)N)cs2)CS1)C(C)(C)O)C(C)O

Sugarmoiety:

CC1OC(O)C(OC2OC(CO)C(O)C(OC(N)=O)C2O)C(O)C1O

Other Identifiers

• CHEMBL2105777

AD00007

Formula: C41H66O11N16S2

Smiles:

Cc1c(N)nc(C(CC(N)=O)NCC(N)C(N)=O)nc1C(=O)NC(C(=O)NC(CCO)C(O)C(C)C(=O)NC(C(=O)NCCC1=NC(c2nc(C(=O)NCCCC(=N)N)cs2)CS1)C(C)(C)O)C(C)O

HBA:	27	RingCount:	3
HBD:	21	FractionCSP3:	0.61
AlogP:	-4.42	Num_rotatable_bonds:	29
MolWt:	1023.21	Num_heavy_atoms:	70
TPSA:	477.57	NumAromaticRings:	2