Chemical Components in the PDB

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B1R : Summary

Code

B1R

One-letter code

X

Molecule name

[(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}cyclopentadienyl]ruthenium

Systematic names

ProgramVersionName
ACDLabs 12.01 [(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}cyclopentadienyl]ruthenium

Formula

C20 H16 N2 O2 Ru S

Formal charge

0

Molecular weight

449.488 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NC2C(SCC2N1)CCCCC(=O)C3%10C%12=C%11C6=C3[Ru]4564789%10C5=C4C9C8=C57
SMILES CACTVS 3.370 [Ru]|1|2|3|4|5|6|7|8(|C9C|1=C|2C|3=C|49)|C%10=C|5C|6(C|7=C|8%10)C(=O)CCCC[CH]%11SC[CH]%12NC(=O)N[CH]%11%12
SMILES OpenEye OEToolkits 1.7.6 C1C2C(C(S1)CCCCC(=O)C34C5=C6[Ru]5378913(C6=C74)C4C8=C9C1=C34)NC(=O)N2
Canonical SMILES CACTVS 3.370 [Ru]|1|2|3|4|5|6|7|8(|C9C|1=C|2C|3=C|49)|C%10=C|5C|6(C|7=C|8%10)C(=O)CCCC[C@@H]%11SC[C@@H]%12NC(=O)N[C@H]%11%12
Canonical SMILES OpenEye OEToolkits 1.7.6 C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)C34C5=C6[Ru]5378913(C6=C74)C4C8=C9C1=C34)NC(=O)N2

IUPAC InChI

InChI=1S/C15H15N2O2S.C5H.Ru/c18-12(10-5-1-2-6-10)7-3-4-8-13-14-11(9-20-13)16-15(19)17-14;1-2-4-5-3-1;/h11,13-14H,3-4,7-9H2,(H2,16,17,19);1H;/t11-,13-,14-;;/m0../s1

IUPAC InChI key

AKXPPZSWSDFJHM-SLGHVJFOSA-N
B1R

wwPDB Information

Atom count

42 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-12-06

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned