OK4

N-acetyl-L-alanyl-5-[5-(hydroxymethyl)-1H-imidazol-2-yl]-L-norvalyl-L-valinamide

Created: 2019-06-26
Last modified:  2019-12-11

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count3
Bond Count62
Aromatic Bond Count5
2D diagram of OK4
Toggle HydrogenToggle Labels

Chemical Component Summary

NameN-acetyl-L-alanyl-5-[5-(hydroxymethyl)-1H-imidazol-2-yl]-L-norvalyl-L-valinamide
Systematic Name (OpenEye OEToolkits)(2~{S})-2-[[(2~{S})-2-acetamidopropanoyl]amino]-~{N}-[(2~{S})-1-azanyl-3-methyl-1-oxidanylidene-butan-2-yl]-5-[5-(hydroxymethyl)-1~{H}-imidazol-2-yl]pentanamide
FormulaC19 H32 N6 O5
Molecular Weight424.495
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C(=O)(C)NC(C)C(=O)NC(C(=O)NC(C(N)=O)C(C)C)CCCc1nc(CO)cn1
SMILESCACTVS3.385CC(C)[CH](NC(=O)[CH](CCCc1[nH]c(CO)cn1)NC(=O)[CH](C)NC(C)=O)C(N)=O
SMILESOpenEye OEToolkits2.0.7CC(C)C(C(=O)N)NC(=O)C(CCCc1[nH]c(cn1)CO)NC(=O)C(C)NC(=O)C
Canonical SMILESCACTVS3.385 CC(C)[C@H](NC(=O)[C@H](CCCc1[nH]c(CO)cn1)NC(=O)[C@H](C)NC(C)=O)C(N)=O
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@@H](C(=O)N[C@@H](CCCc1[nH]c(cn1)CO)C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)C
InChIInChI1.03 InChI=1S/C19H32N6O5/c1-10(2)16(17(20)28)25-19(30)14(24-18(29)11(3)22-12(4)27)6-5-7-15-21-8-13(9-26)23-15/h8,10-11,14,16,26H,5-7,9H2,1-4H3,(H2,20,28)(H,21,23)(H,22,27)(H,24,29)(H,25,30)/t11-,14-,16-/m0/s1
InChIKeyInChI1.03 QZMKEXBPFOEOMP-PJODQICGSA-N

Related Resource References

Resource NameReference
PubChem 145704661