Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : RCZ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 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
2 InChIKey InChI 1.03 CYFOMPOAWAYEMX-UHFFFAOYSA-N
3 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
4 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
5 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
6 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
7 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