Chemical Components in the PDB

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05S : Summary

Code

05S

One-letter code

X

Molecule name

(6S)-6,15,15,18-tetramethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-8,12-(metheno)[1,4,9]triazacyclotetradecino[9,8-a]indole-9-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (6S)-6,15,15,18-tetramethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-8,12-(metheno)[1,4,9]triazacyclotetradecino[9,8-a]indole-9-carboxamide

Formula

C24 H32 N4 O2

Formal charge

0

Molecular weight

408.536 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N)c1ccc4cc1NC(C)CNCCCc3c(c2C(=O)CC(Cc2n34)(C)C)C
SMILES CACTVS 3.370 C[CH]1CNCCCc2n(c3CC(C)(C)CC(=O)c3c2C)c4ccc(C(N)=O)c(N1)c4
SMILES OpenEye OEToolkits 1.7.0 Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4ccc(c(c4)NC(CNCCC2)C)C(=O)N
Canonical SMILES CACTVS 3.370 C[C@H]1CNCCCc2n(c3CC(C)(C)CC(=O)c3c2C)c4ccc(C(N)=O)c(N1)c4
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4ccc(c(c4)N[C@H](CNCCC2)C)C(=O)N

IUPAC InChI

InChI=1S/C24H32N4O2/c1-14-13-26-9-5-6-19-15(2)22-20(11-24(3,4)12-21(22)29)28(19)16-7-8-17(23(25)30)18(10-16)27-14/h7-8,10,14,26-27H,5-6,9,11-13H2,1-4H3,(H2,25,30)/t14-/m0/s1

IUPAC InChI key

DGOVAFNEOBXFEF-AWEZNQCLSA-N
05S

wwPDB Information

Atom count

62 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-02-24

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned