74E

2-[(4-oxidanylcyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxidanylidene-5,7-dihydroindol-1-yl)benzamide

Created:	2016-08-23
Last modified:	2017-08-23

Find Related PDB Entry
1 entries where 74E is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	61
Chiral Atom Count	0
Bond Count	64
Aromatic Bond Count	11

2D diagram of 74E

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2-[(4-oxidanylcyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxidanylidene-5,7-dihydroindol-1-yl)benzamide
Systematic Name (OpenEye OEToolkits)	2-[(4-oxidanylcyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxidanylidene-5,7-dihydroindol-1-yl)benzamide
Formula	C₂₄ H₃₁ N₃ O₃
Molecular Weight	409.521
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cc1cn(c2ccc(C(N)=O)c(N[CH]3CC[CH](O)CC3)c2)c4CC(C)(C)CC(=O)c14
SMILES	OpenEye OEToolkits	2.0.5	Cc1cn(c2c1C(=O)CC(C2)(C)C)c3ccc(c(c3)NC4CCC(CC4)O)C(=O)N
Canonical SMILES	CACTVS	3.385	Cc1cn(c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c4CC(C)(C)CC(=O)c14
Canonical SMILES	OpenEye OEToolkits	2.0.5	Cc1cn(c2c1C(=O)CC(C2)(C)C)c3ccc(c(c3)NC4CCC(CC4)O)C(=O)N
InChI	InChI	1.03	InChI=1S/C24H31N3O3/c1-14-13-27(20-11-24(2,3)12-21(29)22(14)20)16-6-9-18(23(25)30)19(10-16)26-15-4-7-17(28)8-5-15/h6,9-10,13,15,17,26,28H,4-5,7-8,11-12H2,1-3H3,(H2,25,30)/t15-,17-
InChIKey	InChI	1.03	SIEDNUHWSIZMAF-JCNLHEQBSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.