ISDA: 6FH8

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: JCT

IUPAC Name: biotinylated ruthenium cyclopentadienide

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1N[C@H]2[C@H](CS[C@H]2CCCCC(=O)N2CCN(c3cc[n](->[Ru]4567<-[cH]8[cH]->4[cH]->5[cH-]->6[cH]->78)c4ccccc34)CC2)N1

InChI: ?

InChI Key: ?

Physiochemical Descriptor:

Formula: C29 H35 N5 O5 Ru S

Molecular weight: 666.754

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 41

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	aqua[(1,2,3,4,5-eta)-cyclopentadienyl][4-(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}piperazin-1-yl)quinoline-2-carboxylato-kappa~2~N,O]ruthenium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C1NC2C(CCCCC(=O)N3CCN(CC3)c3cc4C(=O)O[Ru]5678([OH2])([CH]9=[CH]5[CH]6=[CH]7C98)n4c4ccccc43)SCC2N1
InChI	InChI	1.06	InChI=1S/C24H29N5O4S.C5H5.H2O.Ru/c30-21(8-4-3-7-20-22-18(14-34-20)26-24(33)27-22)29-11-9-28(10-12-29)19-13-17(23(31)32)25-16-6-2-1-5-15(16)19;1-2-4-5-3-1;;/h1-2,5-6,13,18,20,22H,3-4,7-12,14H2,(H,31,32)(H2,26,27,33);1-5H;1H2;/q;;;+1/p-1/t18-,20-,22-;;;/m0.../s1
InChIKey	InChI	1.06	MFQSQNZWHZYUKP-XRCFJZOASA-M
SMILES_CANONICAL	CACTVS	3.385	O.O=C1N[C@H]2CS[C@@H](CCCCC(=O)N3CCN(CC3)c4cc(nc5ccccc45)C(=O)O[Ru]C6C=CC=C6)[C@H]2N1
SMILES	CACTVS	3.385	O.O=C1N[CH]2CS[CH](CCCCC(=O)N3CCN(CC3)c4cc(nc5ccccc45)C(=O)O[Ru]C6C=CC=C6)[CH]2N1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)C(=CC3=[N]2[Ru]4567([CH]8=[CH]4C5[CH]6=[CH]78)(OC3=O)[OH2])N9CCN(CC9)C(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)C(=CC3=[N]2[Ru]4567([CH]8=[CH]4C5[CH]6=[CH]78)(OC3=O)[OH2])N9CCN(CC9)C(=O)CCCCC1C2C(CS1)NC(=O)N2