PRD_000814

N-{[(3R,4R,7S,10R,11R)-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-(propan-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-4-yl]carbonyl}glycine

Created: 2012-09-13
Last modified:  2023-11-03

PRD_000814 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3UT5.

Chemical Details

Formal Charge0
Atom Count69
Chiral Atom Count5
Bond Count70
Aromatic Bond Count6
Toggle HydrogenToggle Labels

Chemical Component Summary

NameN-{[(3R,4R,7S,10R,11R)-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-(propan-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-4-yl]carbonyl}glycine
Systematic Name (OpenEye OEToolkits)2-[[(2R,3S,6S,9S,10R)-10-ethyl-10-methyl-3-(methylamino)-2,13-bis(oxidanyl)-4,7-bis(oxidanylidene)-6-propan-2-yl-11-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-9-yl]carbonylamino]ethanoic acid
FormulaC23 H34 N4 O8
Molecular Weight494.538
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)CNC(=O)C1NC(=O)C(NC(=O)C(NC)C(O)c2ccc(O)c(OC1(C)CC)c2)C(C)C
SMILESCACTVS3.370CC[C]1(C)Oc2cc(ccc2O)[CH](O)[CH](NC)C(=O)N[CH](C(C)C)C(=O)N[CH]1C(=O)NCC(O)=O
SMILESOpenEye OEToolkits1.7.6CCC1(C(NC(=O)C(NC(=O)C(C(c2ccc(c(c2)O1)O)O)NC)C(C)C)C(=O)NCC(=O)O)C
Canonical SMILESCACTVS3.370 CC[C@@]1(C)Oc2cc(ccc2O)[C@@H](O)[C@H](NC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]1C(=O)NCC(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 CC[C@@]1([C@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](c2ccc(c(c2)O1)O)O)NC)C(C)C)C(=O)NCC(=O)O)C
InChIInChI1.03 InChI=1S/C23H34N4O8/c1-6-23(4)19(22(34)25-10-15(29)30)27-20(32)16(11(2)3)26-21(33)17(24-5)18(31)12-7-8-13(28)14(9-12)35-23/h7-9,11,16-19,24,28,31H,6,10H2,1-5H3,(H,25,34)(H,26,33)(H,27,32)(H,29,30)/t16?,17?,18?,19?,23-/m1/s1
InChIKeyInChI1.03 GDXLZSYACWZHOC-UUIBSVBUSA-N

Related Resource References

Resource NameReference
PubChem 157840
ChEMBL CHEMBL386110