O0E

(2~{S})-1-[(2~{S})-2-[(3-azanylnaphthalen-2-yl)carbonylamino]-3-(1~{H}-imidazol-4-yl)propanoyl]-~{N}-[(2~{S})-1-azanyl-1-oxidanylidene-propan-2-yl]pyrrolidine-2-carboxamide

Created:2020-01-13
Last modified:  2021-01-27

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count3
Bond Count68
Aromatic Bond Count16
2D diagram of O0E

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Chemical Component Summary

Name(2~{S})-1-[(2~{S})-2-[(3-azanylnaphthalen-2-yl)carbonylamino]-3-(1~{H}-imidazol-4-yl)propanoyl]-~{N}-[(2~{S})-1-azanyl-1-oxidanylidene-propan-2-yl]pyrrolidine-2-carboxamide
Systematic Name (OpenEye OEToolkits)(2~{S})-1-[(2~{S})-2-[(3-azanylnaphthalen-2-yl)carbonylamino]-3-(1~{H}-imidazol-4-yl)propanoyl]-~{N}-[(2~{S})-1-azanyl-1-oxidanylidene-propan-2-yl]pyrrolidine-2-carboxamide
FormulaC25 H29 N7 O4
Molecular Weight491.542
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385C[CH](NC(=O)[CH]1CCCN1C(=O)[CH](Cc2c[nH]cn2)NC(=O)c3cc4ccccc4cc3N)C(N)=O
SMILESOpenEye OEToolkits2.0.7CC(C(=O)N)NC(=O)C1CCCN1C(=O)C(Cc2c[nH]cn2)NC(=O)c3cc4ccccc4cc3N
Canonical SMILESCACTVS3.385 C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2c[nH]cn2)NC(=O)c3cc4ccccc4cc3N)C(N)=O
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2c[nH]cn2)NC(=O)c3cc4ccccc4cc3N
InChIInChI1.03 InChI=1S/C25H29N7O4/c1-14(22(27)33)30-24(35)21-7-4-8-32(21)25(36)20(11-17-12-28-13-29-17)31-23(34)18-9-15-5-2-3-6-16(15)10-19(18)26/h2-3,5-6,9-10,12-14,20-21H,4,7-8,11,26H2,1H3,(H2,27,33)(H,28,29)(H,30,35)(H,31,34)/t14-,20-,21-/m0/s1
InChIKeyInChI1.03 ZPEDIFPSGYUDLA-WVFSVQOHSA-N

Related Resource References

Resource NameReference
PubChem 155387714