PRD_000556

AERUGINOSIN 98-B

Created:2012-02-01
Last modified:  2023-09-20

PRD_000556 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1AQ7.

Chemical Details

Formal Charge0
Atom Count91
Chiral Atom Count7
Bond Count93
Aromatic Bond Count6

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Chemical Component Summary

NameAERUGINOSIN 98-B
Systematic Name (OpenEye OEToolkits)[(2S,3aS,6R,7aS)-2-(4-carbamimidamidobutylcarbamoyl)-1-[(2R,3R)-2-[[(2R)-3-(4-hydroxyphenyl)-2-oxidanyl-propanoyl]amino]-3-methyl-pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] hydrogen sulfate
FormulaC29 H46 N6 O9 S
Molecular Weight654.775
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(O)OC2CCC3CC(C(=O)NCCCCNC(=[N@H])N)N(C(=O)C(NC(=O)C(O)Cc1ccc(O)cc1)C(C)CC)C3C2
SMILESCACTVS3.370CC[CH](C)[CH](NC(=O)[CH](O)Cc1ccc(O)cc1)C(=O)N2[CH]3C[CH](CC[CH]3C[CH]2C(=O)NCCCCNC(N)=N)O[S](O)(=O)=O
SMILESOpenEye OEToolkits1.7.6CCC(C)C(C(=O)N1C2CC(CCC2CC1C(=O)NCCCCNC(=N)N)OS(=O)(=O)O)NC(=O)C(Cc3ccc(cc3)O)O
Canonical SMILESCACTVS3.370 CC[C@@H](C)[C@@H](NC(=O)[C@H](O)Cc1ccc(O)cc1)C(=O)N2[C@H]3C[C@@H](CC[C@H]3C[C@H]2C(=O)NCCCCNC(N)=N)O[S](O)(=O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 CC[C@@H](C)[C@H](C(=O)N1[C@H]2C[C@@H](CC[C@H]2C[C@H]1C(=O)NCCCCNC(=N)N)OS(=O)(=O)O)NC(=O)[C@@H](Cc3ccc(cc3)O)O
InChIInChI1.03 InChI=1S/C29H46N6O9S/c1-3-17(2)25(34-27(39)24(37)14-18-6-9-20(36)10-7-18)28(40)35-22-16-21(44-45(41,42)43)11-8-19(22)15-23(35)26(38)32-12-4-5-13-33-29(30)31/h6-7,9-10,17,19,21-25,36-37H,3-5,8,11-16H2,1-2H3,(H,32,38)(H,34,39)(H4,30,31,33)(H,41,42,43)/t17-,19?,21+,22+,23-,24+,25-/m0/s1
InChIKeyInChI1.03 WZVRXEOKWMIDDV-YVWKHCSXSA-N

Related Resource References

Resource NameReference
PubChem 444346