Chemical Components in the PDB

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DRB : Summary

Code

DRB

One-letter code

X

Molecule name

DELTA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-C9-ADAMANTANE RUTHENIUM (II)

Systematic names

ProgramVersionName
ACDLabs 10.04 bis[1H,1'H-2,2'-bipyridinato(2-)-kappa~2~N~1~,N~1'~][9-(4'-methyl-1H,1'H-2,2'-bipyridin-4-yl-kappa~2~N~1~,N~1'~)-N-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]nonanamidato(2-)]ruthenium(2+)

Formula

C50 H57 N7 O Ru

Formal charge

2

Molecular weight

873.104 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC3C1CC2CC(C1)CC3C2)CCCCCCCCc%12cc%11c4n(ccc(c4)C)[Ru+2]7%10(n5ccccc5c6ccccn67)(n8ccccc8c9ccccn9%10)n%11cc%12
SMILES CACTVS 3.341 CC1=CC2=C3C=C(CCCCCCCCC(=O)NC4C5CC6CC(C5)CC4C6)C=CN3[Ru++]78(N9C=CC=CC9=C%10C=CC=CN7%10)(N%11C=CC=CC%11=C%12C=CC=CN8%12)N2C=C1
SMILES OpenEye OEToolkits 1.5.0 CC1=CC2=C3C=C(C=CN3[Ru+2]45(N2C=C1)(N6C=CC=CC6=C7N4C=CC=C7)N8C=CC=CC8=C9N5C=CC=C9)CCCCCCCCC(=O)NC1C2CC3CC(C2)CC1C3
Canonical SMILES CACTVS 3.341 CC1=CC2=C3C=C(CCCCCCCCC(=O)NC4C5CC6CC(C5)CC4C6)C=CN3[Ru++]78(N9C=CC=CC9=C%10C=CC=CN7%10)(N%11C=CC=CC%11=C%12C=CC=CN8%12)N2C=C1
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=CC2=C3C=C(C=CN3[Ru+2]45(N2C=C1)(N6C=CC=CC6=C7N4C=CC=C7)N8C=CC=CC8=C9N5C=CC=C9)CCCCCCCCC(=O)NC1C2CC3CC(C2)CC1C3

IUPAC InChI

InChI=1S/C30H41N3O.2C10H8N2.Ru/c1-21-10-12-31-27(14-21)28-20-22(11-13-32-28)8-6-4-2-3-5-7-9-29(34)33-30-25-16-23-15-24(18-25)19-26(30)17-23;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h10-14,20,23-26,30H,2-9,15-19H2,1H3,(H,33,34);2*1-8H;/q3*-2;+8/b28-27-;2*10-9-;/t23-,24+,25-,26+,30-;;;

IUPAC InChI key

IGSCYCAKHRXAKK-KBBCMHLPSA-N
DRB

wwPDB Information

Atom count

116 (59 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-10-06

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned