GD038621

Name:

bleomycin b2

Formula:

C55H85O21N20S2

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](C)[C@@H](O)[C@H](C)C(=O)N[C@@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCCCNC(N)=[NH2+])cs2)cs1)[C@H](C)O)[C@@H](O[C@H]1O[C@H](CO)[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)c1c[nH]cn1

Aglycone:

Cc1c(N)nc(C(CC(N)=O)NCC(N)C(N)=O)nc1C(=O)NC(C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc1nc(-c2nc(C(=O)NCCCCNC(N)=[NH2+])cs2)cs1)C(C)O)C(O)c1c[nH]cn1

Sugarmoiety:

NC(=O)OC1C(O)C(CO)OC(OC2C(O)OC(CO)C(O)C2O)C1O

Other Identifiers

• BLB

AD24073

Formula: C42H64O10N19S2

Smiles:

Cc1c(N)nc(C(CC(N)=O)NCC(N)C(N)=O)nc1C(=O)NC(C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc1nc(-c2nc(C(=O)NCCCCNC(N)=[NH2+])cs2)cs1)C(C)O)C(O)c1c[nH]cn1

HBA:	29	RingCount:	4
HBD:	23	FractionCSP3:	0.5
AlogP:	-6.28	Num_rotatable_bonds:	29
MolWt:	1059.23	Num_heavy_atoms:	73
TPSA:	500.32	NumAromaticRings:	4