ISDA: 8S4L

Structural Complex

Chemical ID: PRD_002561

IUPAC Name: Orfamide A

Formal Charge: ?

Type: peptide-like

Physiochemical Descriptor:

Formula: C64 H114 N10 O17

Molecular weight: 1295.647

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(4~{R})-5-[[(3~{S},6~{R},9~{S},12~{S},15~{R},18~{R},21~{R},24~{R},25~{R})-21-[(2~{S})-butan-2-yl]-6,15-bis(hydroxymethyl)-25-methyl-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octakis(oxidanylidene)-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-4-[[(2~{S})-4-methyl-2-[[(3~{R})-3-oxidanyltetradecanoyl]amino]pentanoyl]amino]-5-oxidanylidene-pentanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES_CANONICAL	CACTVS	3.385	CCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC1=O)[C@@H](C)CC)C(C)C
SMILES	CACTVS	3.385	CCCCCCCCCCC[CH](O)CC(=O)N[CH](CC(C)C)C(=O)N[CH](CCC(O)=O)C(=O)N[CH]1[CH](C)OC(=O)[CH](NC(=O)[CH](CO)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)[CH](CO)NC(=O)[CH](CC(C)C)NC(=O)[CH](NC1=O)[CH](C)CC)C(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCCCCCCCC[C@H](CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC1=O)[C@@H](C)CC)CC(C)C)CO)CC(C)C)CC(C)C)CO)C(C)C)C)O
SMILES	OpenEye OEToolkits	2.0.7	CCCCCCCCCCCC(CC(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)C(C)CC)CC(C)C)CO)CC(C)C)CC(C)C)CO)C(C)C)C)O

Chemical Database Mapping

Database	Reference ID
PubChem	177784486