PRD_000193

Capreomycin IA

Created:2012-02-08
Last modified:  2023-09-20

PRD_000193 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3KNL.

Chemical Details

Formal Charge0
Atom Count91
Chiral Atom Count6
Bond Count92
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

NameCapreomycin IA
Systematic Name (OpenEye OEToolkits)(3S)-N-[[(2S,5S,8Z,11S,15S)-8-[(aminocarbonylamino)methylidene]-15-azanyl-11-[(4R)-2-azanyl-1,4,5,6-tetrahydropyrimidin-4-yl]-2-(hydroxymethyl)-3,6,9,12,16-pentakis(oxidanylidene)-1,4,7,10,13-pentazacyclohexadec-5-yl]methyl]-3,6-bis(azanyl)hexanamide
FormulaC25 H44 N14 O8
Molecular Weight668.706
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C1NC(C(=O)NC(C(=O)NC(\C(=O)NC(C(=O)NCC1N)C2N=C(N)NCC2)=C/NC(=O)N)CNC(=O)CC(N)CCCN)CO
SMILESCACTVS3.370NCCC[CH](N)CC(=O)NC[CH]1NC(=O)[CH](CO)NC(=O)[CH](N)CNC(=O)[CH](NC(=O)C(NC1=O)=CNC(N)=O)[CH]2CCNC(=N2)N
SMILESOpenEye OEToolkits1.7.6C1CNC(=NC1C2C(=O)NCC(C(=O)NC(C(=O)NC(C(=O)NC(=CNC(=O)N)C(=O)N2)CNC(=O)CC(CCCN)N)CO)N)N
Canonical SMILESCACTVS3.370 NCCC[C@H](N)CC(=O)NC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](N)CNC(=O)[C@@H](NC(=O)\C(NC1=O)=C\NC(N)=O)[C@H]2CCNC(=N2)N
Canonical SMILESOpenEye OEToolkits1.7.6 C1CNC(=N[C@H]1[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C\NC(=O)N)/C(=O)N2)CNC(=O)C[C@H](CCCN)N)CO)N)N
InChIInChI1.03 InChI=1S/C25H44N14O8/c26-4-1-2-11(27)6-17(41)32-8-14-20(43)35-15(9-34-25(30)47)21(44)39-18(13-3-5-31-24(29)38-13)23(46)33-7-12(28)19(42)37-16(10-40)22(45)36-14/h9,11-14,16,18,40H,1-8,10,26-28H2,(H,32,41)(H,33,46)(H,35,43)(H,36,45)(H,37,42)(H,39,44)(H3,29,31,38)(H3,30,34,47)
InChIKeyInChI1.03 JNIIDKODPGHQSS-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 3032940, 135564597