Chemical Components in the PDB

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06J : Summary

Code

06J

One-letter code

X

Molecule name

(3aR)-13,13,16-trimethyl-15-oxo-1,2,3,3a,4,5,12,14,15,17,18,19-dodecahydro-13H-10,6-(metheno)pyrrolo[2',1':3,4][1,4,9]triazacyclotetradecino[9,8-a]indole-7-carboxamide

Systematic names

Not Assigned

Formula

C26 H34 N4 O2

Formal charge

0

Molecular weight

434.574 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.370 Cc1c2CCCN3CCC[CH]3CNc4cc(ccc4C(N)=O)n2c5CC(C)(C)CC(=O)c15
SMILES OpenEye OEToolkits 1.7.0 Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4ccc(c(c4)NCC5CCCN5CCC2)C(=O)N
Canonical SMILES CACTVS 3.370 Cc1c2CCCN3CCC[C@@H]3CNc4cc(ccc4C(N)=O)n2c5CC(C)(C)CC(=O)c15
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4ccc(c(c4)NC[C@H]5CCCN5CCC2)C(=O)N

IUPAC InChI

InChI=1S/C26H34N4O2/c1-16-21-7-5-11-29-10-4-6-18(29)15-28-20-12-17(8-9-19(20)25(27)32)30(21)22-13-26(2,3)14-23(31)24(16)22/h8-9,12,18,28H,4-7,10-11,13-15H2,1-3H3,(H2,27,32)/t18-/m1/s1

IUPAC InChI key

WQTXERXALASGRT-GOSISDBHSA-N
06J

wwPDB Information

Atom count

66 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-04-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned