DKT

4-[2-(3-BENZYLOXYCARBONYLAMINO-4-CYCLOHEXYL-1-HYDROXY-2-OXO-BUTYLAMINO)-5-GUANIDINO-PENTANOYLAMINO]-4-(1-CARBOXY-2-CYCLOHEXYL-ETHYLCARBAMOYL)-BUTYRIC ACID

Created: 2002-11-15
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count112
Chiral Atom Count4
Bond Count114
Aromatic Bond Count6
2D diagram of DKT

Chemical Component Summary

Name4-[2-(3-BENZYLOXYCARBONYLAMINO-4-CYCLOHEXYL-1-HYDROXY-2-OXO-BUTYLAMINO)-5-GUANIDINO-PENTANOYLAMINO]-4-(1-CARBOXY-2-CYCLOHEXYL-ETHYLCARBAMOYL)-BUTYRIC ACID
Systematic Name (OpenEye OEToolkits)(4S)-4-[[(2S)-5-carbamimidamido-2-[(4-cyclohexyl-2-oxo-3-phenylmethoxycarbonylamino-butanoyl)amino]pentanoyl]amino]-5-[[(2S)-3-cyclohexyl-1-hydroxy-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid
FormulaC38 H57 N7 O10
Molecular Weight771.9
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(O)C(NC(=O)C(NC(=O)C(NC(=O)C(=O)C(NC(=O)OCc1ccccc1)CC2CCCCC2)CCCNC(=[N@H])N)CCC(=O)O)CC3CCCCC3
SMILESCACTVS3.341NC(=N)NCCC[CH](NC(=O)C(=O)[CH](CC1CCCCC1)NC(=O)OCc2ccccc2)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](CC3CCCCC3)C(O)=O
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)COC(=O)NC(CC2CCCCC2)C(=O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC3CCCCC3)C(=O)O
Canonical SMILESCACTVS3.341 NC(=N)NCCC[C@H](NC(=O)C(=O)[C@@H](CC1CCCCC1)NC(=O)OCc2ccccc2)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC3CCCCC3)C(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 c1ccc(cc1)COC(=O)NC(CC2CCCCC2)C(=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3CCCCC3)C(=O)O
InChIInChI1.03 InChI=1S/C38H57N7O10/c39-37(40)41-20-10-17-27(33(49)42-28(18-19-31(46)47)34(50)44-30(36(52)53)22-25-13-6-2-7-14-25)43-35(51)32(48)29(21-24-11-4-1-5-12-24)45-38(54)55-23-26-15-8-3-9-16-26/h3,8-9,15-16,24-25,27-30H,1-2,4-7,10-14,17-23H2,(H,42,49)(H,43,51)(H,44,50)(H,45,54)(H,46,47)(H,52,53)(H4,39,40,41)/t27-,28-,29+,30-/m0/s1
InChIKeyInChI1.03 LKCWMWZIRUHWBW-ZXYZSCNASA-N

Drug Info: DrugBank

DrugBank IDDB01984 
Name(4S)-5-[[(1S)-1-Carboxy-2-cyclohexylethyl]amino]-4-[[(2S)-2-[[(3R)-4-cyclohexyl-2-oxo-3-(phenylmethoxycarbonylamino)butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
Groups experimental
Synonyms(4S)-5-[[(1S)-1-Carboxy-2-cyclohexylethyl]amino]-4-[[(2S)-2-[[(3R)-4-cyclohexyl-2-oxo-3-(phenylmethoxycarbonylamino)butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid

Related Resource References

Resource NameReference
PubChem 17753951