KD7/PRD_002338

N-(3-phenylpropanoyl)-3-(1,3-thiazol-4-yl)-L-alanyl-N-[(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-hydroxypentan-2-yl]-L-valinamide

Created: 2018-11-20
Last modified:  2024-09-27

KD7/PRD_002338 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 6N4T.

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Chemical Details

Formal Charge0
Atom Count89
Chiral Atom Count4
Bond Count92
Aromatic Bond Count21
2D diagram of KD7
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Chemical Component Summary

NameN-(3-phenylpropanoyl)-3-(1,3-thiazol-4-yl)-L-alanyl-N-[(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-hydroxypentan-2-yl]-L-valinamide
Systematic Name (OpenEye OEToolkits)(2~{S})-~{N}-[(1~{S},2~{S})-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxidanyl-pentan-2-yl]-3-methyl-2-[[(2~{S})-2-(3-phenylpropanoylamino)-3-(1,3-thiazol-4-yl)propanoyl]amino]butanamide
FormulaC33 H42 N8 O4 S2
Molecular Weight678.868
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C(=O)(CCc1ccccc1)NC(C(=O)NC(C(=O)NC(CCCNC(\N)=N)C(c2sc3c(n2)cccc3)O)C(C)C)Cc4cscn4
SMILESCACTVS3.385CC(C)[CH](NC(=O)[CH](Cc1cscn1)NC(=O)CCc2ccccc2)C(=O)N[CH](CCCNC(N)=N)[CH](O)c3sc4ccccc4n3
SMILESOpenEye OEToolkits2.0.6CC(C)C(C(=O)NC(CCCNC(=N)N)C(c1nc2ccccc2s1)O)NC(=O)C(Cc3cscn3)NC(=O)CCc4ccccc4
Canonical SMILESCACTVS3.385 CC(C)[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CCc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)[C@H](O)c3sc4ccccc4n3
Canonical SMILESOpenEye OEToolkits2.0.6 [H]/N=C(/N)\NCCC[C@@H]([C@@H](c1nc2ccccc2s1)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3cscn3)NC(=O)CCc4ccccc4
InChIInChI1.03 InChI=1S/C33H42N8O4S2/c1-20(2)28(41-30(44)25(17-22-18-46-19-37-22)38-27(42)15-14-21-9-4-3-5-10-21)31(45)39-24(12-8-16-36-33(34)35)29(43)32-40-23-11-6-7-13-26(23)47-32/h3-7,9-11,13,18-20,24-25,28-29,43H,8,12,14-17H2,1-2H3,(H,38,42)(H,39,45)(H,41,44)(H4,34,35,36)/t24-,25-,28-,29-/m0/s1
InChIKeyInChI1.03 AHZGKBJWEMYHLE-NSIYGSDQSA-N

Related Resource References

Resource NameReference
PubChem 145946043