ISDA: 7B1S

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: USN

IUPAC Name: Dimethylated-F430 cofactor

Formal Charge: ?

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CC2CC3=[N]4->[Ni@SP1]56<-[N]7=C(CC[C@@H]7C[C@]24N1)C[C@@H]1CC2CCC(=O)/C(=C4\CC/C(=C/3)[N-]->54)C2=[N]->61

InChI: InChI=1S/C25H29N5O2.Ni/c31-21-6-1-13-7-18-10-15-2-3-17(26-15)12-25-14(9-22(32)30-25)8-19(29-25)11-16-4-5-20(27-16)23(21)24(13)28-18;/h11,13-14,17-18H,1-10,12H2,(H2,27,28,29,30,31,32);/p-1/t13-,14+,17+,18-,25-;/m0./s1

InChI Key: OJOAKHUYNKPWMU-DEJFZIJVSA-M

Physiochemical Descriptor:

Formula: C44 H55 N6 Ni O13

Molecular weight: 934.633

Hydrogen Bond Acceptor: 16

Hydrogen Bond Donor: 7

Rotatable Bonds: 19

Heavy Atoms: 64

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C44H56N6O13.Ni/c1-19-15-42(3)24(12-36(61)62)26-14-29-41(2,17-30(45)51)22(6-9-33(55)56)28(46-29)16-44-43(4,18-31(52)50-44)23(7-10-34(57)58)27(49-44)13-25-21(11-35(59)60)20(5-8-32(53)54)38(47-25)37(39(19)63)40(42)48-26;/h13,19-24,26,28H,5-12,14-18H2,1-4H3,(H9,45,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+1/p-1/t19-,20?,21?,22?,23?,24?,26?,28?,41-,42-,43-,44-;/m0./s1
InChIKey	InChI	1.03	RAZHPFHMRANHAI-KFKQAULWSA-M
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1C[C@@]2(C)[C@H](CC(O)=O)[C@@H]3CC4=N[C@@H](C[C@]56NC(=O)C[C@@]5(C)[C@@H](CCC(O)=O)C(=N6)C=C7[C@H](CC(O)=O)[C@H](CCC(O)=O)C(=C(C1=O)C2=N3)[N@@]7[Ni])[C@@H](CCC(O)=O)[C@]4(C)CC(N)=O
SMILES	CACTVS	3.385	C[CH]1C[C]2(C)[CH](CC(O)=O)[CH]3CC4=N[CH](C[C]56NC(=O)C[C]5(C)[CH](CCC(O)=O)C(=N6)C=C7[CH](CC(O)=O)[CH](CCC(O)=O)C(=C(C1=O)C2=N3)[N]7[Ni])[CH](CCC(O)=O)[C]4(C)CC(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H]1C[C@]2(C(C3CC4=[N]5C(CC67[C@@](CC(=O)N6)(C(C8=[N]7[Ni]59[N]3=C2C(=C2N9C(=C8)C(C2CCC(=O)O)CC(=O)O)C1=O)CCC(=O)O)C)C([C@]4(C)CC(=O)N)CCC(=O)O)CC(=O)O)C
SMILES	OpenEye OEToolkits	2.0.7	CC1CC2(C(C3CC4=[N]5C(CC67C(CC(=O)N6)(C(C8=[N]7[Ni]59[N]3=C2C(=C2N9C(=C8)C(C2CCC(=O)O)CC(=O)O)C1=O)CCC(=O)O)C)C(C4(C)CC(=O)N)CCC(=O)O)CC(=O)O)C

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