RCSB PDB - HUZ Ligand Summary Page

HUZ

(2~{S})-2-(butylamino)-~{N}-[2-[4-(dimethylamino)cyclohexyl]ethyl]-3-(1~{H}-indol-3-yl)propanamide

Created: 2018-12-19
Last modified:  2019-03-27

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Chemical Details

Formal Charge0
Atom Count70
Chiral Atom Count1
Bond Count72
Aromatic Bond Count10
2D diagram of HUZ

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Chemical Component Summary

Name(2~{S})-2-(butylamino)-~{N}-[2-[4-(dimethylamino)cyclohexyl]ethyl]-3-(1~{H}-indol-3-yl)propanamide
Systematic Name (OpenEye OEToolkits)(2~{S})-2-(butylamino)-~{N}-[2-[4-(dimethylamino)cyclohexyl]ethyl]-3-(1~{H}-indol-3-yl)propanamide
FormulaC25 H40 N4 O
Molecular Weight412.611
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCCCN[CH](Cc1c[nH]c2ccccc12)C(=O)NCC[CH]3CC[CH](CC3)N(C)C
SMILESOpenEye OEToolkits2.0.6CCCCNC(Cc1c[nH]c2c1cccc2)C(=O)NCCC3CCC(CC3)N(C)C
Canonical SMILESCACTVS3.385 CCCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC[C@@H]3CC[C@H](CC3)N(C)C
Canonical SMILESOpenEye OEToolkits2.0.6 CCCCN[C@@H](Cc1c[nH]c2c1cccc2)C(=O)NCCC3CCC(CC3)N(C)C
InChIInChI1.03 InChI=1S/C25H40N4O/c1-4-5-15-26-24(17-20-18-28-23-9-7-6-8-22(20)23)25(30)27-16-14-19-10-12-21(13-11-19)29(2)3/h6-9,18-19,21,24,26,28H,4-5,10-17H2,1-3H3,(H,27,30)/t19-,21-,24-/m0/s1
InChIKeyInChI1.03 NDNXTWYOKPDDNQ-PTLVVNQVSA-N