BioLiP

PDB

BioLiP

PDB CCD ID:

4IR

Number of entries in BioLiP:

Chemical formula:

C28 H45 Cl Ir N5 O4 S2

InChI:

InChI=1S/C18H27N5O4S2.C10H18.ClH.Ir/c19-9-10-20-29(26,27)13-7-5-12(6-8-13)21-16(24)4-2-1-3-15-17-14(11-28-15)22-18(25)23-17;1-6-7(2)9(4)10(5)8(6)3;;/h5-8,14-15,17,20H,1-4,9-11,19H2,(H,21,24)(H2,22,23,25);6-8H,1-5H3;1H;/q;;;+3/p-1/t14-,15-,17-;6-,7+,8-;;/m0.../s1

InChIKey:

OPJZDGOSRZOXTM-DYKJULMGSA-M

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	C[CH]12[CH]3([Ir+2]1456([CH]2(C4(=C53C)C)C)([NH2]CC[NH]6S(=O)(=O)c7ccc(cc7)NC(=O)CCCC[C@H]8[C@@H]9[C@H](CS8)NC(=O)N9)Cl)C
OpenEye OEToolkits 1.7.6	C[CH]12[CH]3([Ir+2]1456([CH]2(C4(=C53C)C)C)([NH2]CC[NH]6S(=O)(=O)c7ccc(cc7)NC(=O)CCCCC8C9C(CS8)NC(=O)N9)Cl)C
CACTVS 3.385	CC12\|[Ir++]\|3\|4\|5\|6(\|NCCN\|3[S](=O)(=O)c7ccc(NC(=O)CCCC[C@@H]8SC[C@@H]9NC(=O)N[C@H]89)cc7)(Cl)\|[C@@H]1(C)C\|4(=C\|5(C)[C@@H]2\|6C)C
CACTVS 3.385	CC12\|[Ir++]\|3\|4\|5\|6(\|NCCN\|3[S](=O)(=O)c7ccc(NC(=O)CCCC[CH]8SC[CH]9NC(=O)N[CH]89)cc7)(Cl)\|[CH]1(C)C\|4(=C\|5(C)[CH]2\|6C)C
ACDLabs 12.01	Cl[Ir+2]45678(N(S(=O)(=O)c3ccc(NC(=O)CCCCC2SCC1NC(=O)NC12)cc3)CCN4)c9(c5(C6(C7(C89C)C)C)C)C

Name:

{N-(4-{[2-(amino-kappaN)ethyl]sulfamoyl-kappaN}phenyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}(chloro)[(1,2,3,4,5-eta)-1,2,3,4,5-pentamethylcyclopentadienyl]iridium(III);
N-(4-{[(2-AMINOETHYL)AMINO]SULFONYL}PHENYL)-5-[(3AS,4S,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANAMIDE-(1,2,3,4,5,6-ETA)-PENTAMETHYLCYCLOHEXYL-CHLORO-IRIDIUM(III)