ISDA: 8BQR

Structural Complex

Chemical ID: R9H

IUPAC Name: Anderson-Evans polyoxometalate (biotin-functionalised)

Formal Charge: ?

Type: non-polymer

Physiochemical Descriptor:

Formula: C28 H42 Mn Mo6 N6 O28 S2

Molecular weight: 1605.365

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H22N3O5S.C14H20N3O5S.Mn.6Mo.12H2O.6O/c218-6-14(7-19,8-20)17-11(21)4-2-1-3-10-12-9(5-23-10)15-13(22)16-12;;;;;;;;;;;;;;;;;;;;;;;;;/h9-10,12H,1-8H2,(H,17,21)(H2,15,16,22);1,3,9-10,12H,2,4-8H2,(H,17,21)(H2,15,16,22);;;;;;;;121H2;;;;;;/q2+6;;6+2;;;;;;;;;;;;;;;;;;/p-12/b;3-1+;;;;;;;;;;;;;;;;;;;;;;;;;/t2*9-,10-,12-;;;;;;;;;;;;;;;;;;;;;;;;;/m00........................./s1
InChIKey	InChI	1.06	FAMSJMQNBBSNDI-XDUIEFGPSA-B
SMILES_CANONICAL	CACTVS	3.385	O.O.O.O.O.O.O.O.O.O.O.O.O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NC34C[O++]56[Mo]78O[Mo]59O[Mo]%10%11O[Mo]%12%13O[Mo]%14%15O[Mo]%16(O7)[O++]%14(C3)[Mn]6%17%18([O++]%10%12C4)[O++]8%16CC(C[O++]9%11%17)(C[O++]%13%15%18)NC(=O)CC\C=C\[C@@H]%19SC[C@@H]%20NC(=O)N[C@H]%19%20
SMILES	CACTVS	3.385	O.O.O.O.O.O.O.O.O.O.O.O.O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NC34C[O++]56[Mo]78O[Mo]59O[Mo]%10%11O[Mo]%12%13O[Mo]%14%15O[Mo]%16(O7)[O++]%14(C3)[Mn]6%17%18([O++]%10%12C4)[O++]8%16CC(C[O++]9%11%17)(C[O++]%13%15%18)NC(=O)CCC=C[CH]%19SC[CH]%20NC(=O)N[CH]%19%20
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NC34C[O+2]56[Mn]7891[O+2]%10(C3)[Mo]3%11([O+2]77[Mo]5(O3)(O[Mo]63([O+2]85CC(C7)(C[O+2]96[Mo]%10(O%11)(O[Mo]66([O+2]1(C4)[Mo]5(O3)(O6)([O])[O])([O])[O])([O])[O])NC(=O)CC/C=C/[C@H]1[C@@H]3[C@H](CS1)NC(=O)N3)([O])[O])([O])[O])([O])[O])NC(=O)N2
SMILES	OpenEye OEToolkits	3.1.0.0	C1C2C(C(S1)CCCCC(=O)NC34C[O+2]56[Mn]7891[O+2]%10(C3)[Mo]3%11([O+2]77[Mo]5(O3)(O[Mo]63([O+2]85CC(C7)(C[O+2]96[Mo]%10(O%11)(O[Mo]66([O+2]1(C4)[Mo]5(O3)(O6)([O])[O])([O])[O])([O])[O])NC(=O)CCC=CC1C3C(CS1)NC(=O)N3)([O])[O])([O])[O])([O])[O])NC(=O)N2

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