Chemical Components in the PDB

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RCZ : Summary

Code

RCZ

One-letter code

X

Molecule name

Ru(TAP)2(Cl-dppz) complex

Systematic names

ProgramVersionName
ACDLabs 12.01 (11-chlorodipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~,N~5~)[bis(pyrazino[2,3-f]quinoxaline-kappa~2~N~1~,N~10~)]ruthenium(2+)

Formula

C38 H21 Cl N12 Ru

Formal charge

2

Molecular weight

782.177 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc2ccc1nc3c6c5c4c(c3nc1c2)cccn4[Ru+2]%12%10(n5ccc6)(n7c9c(ncc7)ccc8nccn%10c89)n%13c%14c%11c(nccn%11%12)ccc%14ncc%13
SMILES CACTVS 3.370 [Ru++]|1|2|3(|n4cccc5c4c6n|1cccc6c7nc8cc(Cl)ccc8nc57)(|n9ccnc%10ccc%11nccn|2c%11c9%10)|n%12ccnc%13ccc%14nccn|3c%14c%12%13
SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1Cl)nc3c(n2)C4=C5C6=[N](C=CC=C36)[Ru+2]78([N]5=CC=C4)([N]9=CC=Nc1c9c2c(cc1)N=CC=[N]72)[N]1=CC=Nc2c1c1c(cc2)N=CC=[N]81
Canonical SMILES CACTVS 3.370 [Ru++]|1|2|3(|n4cccc5c4c6n|1cccc6c7nc8cc(Cl)ccc8nc57)(|n9ccnc%10ccc%11nccn|2c%11c9%10)|n%12ccnc%13ccc%14nccn|3c%14c%12%13
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1Cl)nc3c(n2)C4=C5C6=[N](C=CC=C36)[Ru+2]78([N]5=CC=C4)([N]9=CC=Nc1c9c2c(cc1)N=CC=[N]72)[N]1=CC=Nc2c1c1c(cc2)N=CC=[N]81

IUPAC InChI

InChI=1S/C18H9ClN4.2C10H6N4.Ru/c19-10-5-6-13-14(9-10)23-18-12-4-2-8-21-16(12)15-11(17(18)22-13)3-1-7-20-15;2*1-2-8-10(14-6-4-12-8)9-7(1)11-3-5-13-9;/h1-9H;2*1-6H;/q;;;+2

IUPAC InChI key

CYFOMPOAWAYEMX-UHFFFAOYSA-N
RCZ

wwPDB Information

Atom count

73 (52 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-09

Last modified at

2013-07-12

Status

Released

Obsoleted

Not Assigned