Chemical Components in the PDB

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74E : Summary

Code

74E

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 2-[(4-oxidanylcyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxidanylidene-5,7-dihydroindol-1-yl)benzamide

Formula

C24 H31 N3 O3

Formal charge

0

Molecular weight

409.521 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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-

IUPAC InChI key

SIEDNUHWSIZMAF-JCNLHEQBSA-N
74E

wwPDB Information

Atom count

61 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-08-23

Last modified at

2017-08-18

Status

Released

Obsoleted

Not Assigned