1P9

(3S)-3-{3-[(6-bromo-2-oxo-2,3-dihydro-1H-indol-4-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl}hexanoic acid

Created: 2013-04-19
Last modified:  2013-05-29

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count52
Chiral Atom Count1
Bond Count55
Aromatic Bond Count12
2D diagram of 1P9
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(3S)-3-{3-[(6-bromo-2-oxo-2,3-dihydro-1H-indol-4-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl}hexanoic acid
Systematic Name (OpenEye OEToolkits)(3S)-3-[3-[(6-bromanyl-2-oxidanylidene-1,3-dihydroindol-4-yl)methyl]-2-oxidanylidene-benzimidazol-1-yl]hexanoic acid
FormulaC22 H22 Br N3 O4
Molecular Weight472.332
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)CC(N2c1ccccc1N(C2=O)Cc4cc(Br)cc3NC(=O)Cc34)CCC
SMILESCACTVS3.370CCC[CH](CC(O)=O)N1C(=O)N(Cc2cc(Br)cc3NC(=O)Cc23)c4ccccc14
SMILESOpenEye OEToolkits1.7.6CCCC(CC(=O)O)N1c2ccccc2N(C1=O)Cc3cc(cc4c3CC(=O)N4)Br
Canonical SMILESCACTVS3.370 CCC[C@@H](CC(O)=O)N1C(=O)N(Cc2cc(Br)cc3NC(=O)Cc23)c4ccccc14
Canonical SMILESOpenEye OEToolkits1.7.6 CCC[C@@H](CC(=O)O)N1c2ccccc2N(C1=O)Cc3cc(cc4c3CC(=O)N4)Br
InChIInChI1.03 InChI=1S/C22H22BrN3O4/c1-2-5-15(10-21(28)29)26-19-7-4-3-6-18(19)25(22(26)30)12-13-8-14(23)9-17-16(13)11-20(27)24-17/h3-4,6-9,15H,2,5,10-12H2,1H3,(H,24,27)(H,28,29)/t15-/m0/s1
InChIKeyInChI1.03 HGSJUJNYFCUFGB-HNNXBMFYSA-N

Related Resource References

Resource NameReference
PubChem 78225331