ISDA: 9SDR

Structural Complex

Chemical ID: PRD_002605

IUPAC Name: Carmaphycin B, bound form

Formal Charge: ?

Type: peptide-like

Physiochemical Descriptor:

Formula: C25 H47 N3 O7 S

Molecular weight: 533.722

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 4

Rotatable Bonds: 18

Heavy Atoms: 36

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[(2~{S})-1-[[(2~{S})-1-[[(2~{S},4~{S})-2,6-dimethyl-1-oxidanyl-3-oxidanylidene-heptan-4-yl]amino]-4-methylsulfonyl-1-oxidanylidene-butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]hexanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES_CANONICAL	CACTVS	3.385	CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC[S](C)(=O)=O)C(=O)N[C@@H](CC(C)C)C(=O)[C@@H](C)CO
SMILES	CACTVS	3.385	CCCCCC(=O)N[CH](C(C)C)C(=O)N[CH](CC[S](C)(=O)=O)C(=O)N[CH](CC(C)C)C(=O)[CH](C)CO
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCS(=O)(=O)C)C(=O)N[C@@H](CC(C)C)C(=O)[C@@H](C)CO
SMILES	OpenEye OEToolkits	2.0.7	CCCCCC(=O)NC(C(C)C)C(=O)NC(CCS(=O)(=O)C)C(=O)NC(CC(C)C)C(=O)C(C)CO