PRD_002043

Goblin1

Created: 2013-11-07
Last modified:  2022-10-29

PRD_002043 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4CDR.

Chemical Details

Formal Charge0
Atom Count114
Chiral Atom Count9
Bond Count114
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

NameGoblin1
Systematic Name (OpenEye OEToolkits)(2S)-1-[(2S,3R)-2-[[(2S)-2-acetamido-3-methyl-butanoyl]amino]-3-oxidanyl-butanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-(3-oxidanylpropoxy)propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]pyrrolidine-2-carboxamide
FormulaC34 H60 N8 O12
Molecular Weight772.887
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC(C)[CH](NC(C)=O)C(=O)N[CH]([CH](C)O)C(=O)N1CCC[CH]1C(=O)N[CH](C(C)C)C(=O)N[CH](COCCCO)C(=O)N[CH]([CH](C)O)C(=O)N[CH](C)C(N)=O
SMILESOpenEye OEToolkits2.0.7CC(C)C(C(=O)NC(C(C)O)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(COCCCO)C(=O)NC(C(C)O)C(=O)NC(C)C(=O)N)NC(=O)C
Canonical SMILESCACTVS3.385 CC(C)[C@H](NC(C)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](COCCCO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(N)=O
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@H](COCCCO)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)C)O
InChIInChI1.06 InChI=1S/C34H60N8O12/c1-16(2)24(37-21(8)46)32(51)41-27(20(7)45)34(53)42-12-9-11-23(42)30(49)39-25(17(3)4)31(50)38-22(15-54-14-10-13-43)29(48)40-26(19(6)44)33(52)36-18(5)28(35)47/h16-20,22-27,43-45H,9-15H2,1-8H3,(H2,35,47)(H,36,52)(H,37,46)(H,38,50)(H,39,49)(H,40,48)(H,41,51)/t18-,19+,20+,22-,23-,24-,25-,26-,27-/m0/s1
InChIKeyInChI1.06 NQNHVWQDXCFSJO-CWEOHQMTSA-N

Related Resource References

Resource NameReference
PubChem 72187580