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0OD : Summary

Code

0OD

One-letter code

X

Molecule name

trichloro{(1,2,3,4,5-eta)-1,2,3,4-tetramethyl-5-[2-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)ethyl]cyclopentadienyl}rhodium(1+)

Systematic names

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

Formula

C21 H32 Cl3 N3 O2 Rh S

Formal charge

1

Molecular weight

599.827 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NC2C(SCC2N1)CCCCC(=O)NCCc37c4(C)c5(C)c6(C)C3(C)[Rh+]4567(Cl)(Cl)Cl
SMILES CACTVS 3.370 CC1|2=C|3(C)[C]4(C)C|5(=C1(C)|[Rh+]|2|34|5(Cl)(Cl)Cl)CCNC(=O)CCCC[CH]6SC[CH]7NC(=O)N[CH]67
SMILES OpenEye OEToolkits 1.7.6 CC12=C3([Rh+]145(C2(=C4(C53C)CCNC(=O)CCCCC6C7C(CS6)NC(=O)N7)C)(Cl)(Cl)Cl)C
Canonical SMILES CACTVS 3.370 CC1|2=C|3(C)[C@@]4(C)C|5(=C1(C)|[Rh+]|2|34|5(Cl)(Cl)Cl)CCNC(=O)CCCC[C@@H]6SC[C@@H]7NC(=O)N[C@H]67
Canonical SMILES OpenEye OEToolkits 1.7.6 CC12=C3([Rh+]145(C2(=C4(C53C)CCNC(=O)CCCCC6C7C(CS6)NC(=O)N7)C)(Cl)(Cl)Cl)C

IUPAC InChI

InChI=1S/C21H32N3O2S.3ClH.Rh/c1-12-13(2)15(4)16(14(12)3)9-10-22-19(25)8-6-5-7-18-20-17(11-27-18)23-21(26)24-20;;;;/h17-18,20H,5-11H2,1-4H3,(H,22,25)(H2,23,24,26);3*1H;/q;;;;+4/p-3/t17-,18-,20-;;;;/m0..../s1

IUPAC InChI key

ZUVIAMPSTWXRBZ-PCIMLXTCSA-K
0OD

wwPDB Information

Atom count

63 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-21

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned