ISDA: 6FRY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 9CO

IUPAC Name: [CoBr(appy)-Biot]Br

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCOC12c3cccc[n]3->[Co]34(<-[n]5ccccc5-c5cccc1[n]->35)<-[n]1ccccc1-c1cccc2[n]->41

InChI: ?

InChI Key: ?

Physiochemical Descriptor:

Formula: C39 H42 Co N8 O4 S

Molecular weight: 777.800

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 3

Rotatable Bonds: 15

Heavy Atoms: 53

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	aqua(N-{3-[di([2,2'-bipyridin]-6-yl-kappa~2~N~1~,N~1'~)(pyridin-2-yl-kappaN)methoxy]propyl}-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide)cobalt
OpenEye OEToolkits	3.1.0.0	5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[3-[[(13~{S})-1-$l^{3}-oxidanyl-2$l^{4},24$l^{4},25$l^{4},31$l^{4},32$l^{4}-pentaza-1$l^{6}-cobaltanonacyclo[11.11.6.1^{1,8}.1^{1,14}.0^{2,7}.0^{19,24}.0^{25,30}.0^{12,32}.0^{18,31}]dotriaconta-2(7),3,5,8,10,12(32),14(31),15,17,19,21,23,25,27,29-pentadecaen-13-yl]oxy]propyl]pentanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C1NC2C(CCCCC(=O)NCCCOC34c5ccccn5[Co]56([OH2])(n7ccccc7c7cccc4n76)n4ccccc4c4cccc3n45)SCC2N1
InChI	InChI	1.06	InChI=1S/C39H40N8O3S.Co.H2O/c48-36(20-2-1-16-32-37-31(26-51-32)46-38(49)47-37)43-24-11-25-50-39(33-17-5-8-23-42-33,34-18-9-14-29(44-34)27-12-3-6-21-40-27)35-19-10-15-30(45-35)28-13-4-7-22-41-28;;/h3-10,12-15,17-19,21-23,31-32,37H,1-2,11,16,20,24-26H2,(H,43,48)(H2,46,47,49);;1H2/t31-,32-,37-;;/m0../s1
InChIKey	InChI	1.06	AJEBZMPYYCGVDE-LKZHLUJJSA-N
SMILES_CANONICAL	CACTVS	3.385	O.[Co].O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCO[C@@](c3ccccn3)(c4cccc(n4)c5ccccn5)c6cccc(n6)c7ccccn7
SMILES	CACTVS	3.385	O.[Co].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCO[C](c3ccccn3)(c4cccc(n4)c5ccccn5)c6cccc(n6)c7ccccn7
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCO[C@]34C5=[N]6C(=CC=C5)C7=[N]([Co]68([N]9=CC=CC=C9C1=CC=CC3=[N]81)([N]1=CC=CC=C41)[OH2])C=CC=C7)NC(=O)N2
SMILES	OpenEye OEToolkits	3.1.0.0	C1C2C(C(S1)CCCCC(=O)NCCCOC34C5=[N]6C(=CC=C5)C7=[N]([Co]68([N]9=CC=CC=C9C1=CC=CC3=[N]81)([N]1=CC=CC=C41)[OH2])C=CC=C7)NC(=O)N2