ISDA: 9Q1T

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: PTE

IUPAC Name: TUNGSTOPTERIN COFACTOR

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]cnc2c1N[C@H]1C3[S-]->[W]4(<-[S-]C=3CO[C@H]1N2)<-[S-]C1=C([S-]->4)[C@@H]2Nc3c(nc[nH]c3=O)N[C@@H]2OC1

InChI: InChI=1S/2C9H10N4O2S2.W/c2*14-8-5-7(10-2-11-8)13-9-4(12-5)6(17)3(16)1-15-9;/h2*2,4,9,12,16-17H,1H2,(H2,10,11,13,14);/p-4/t2*4-,9+;/m00./s1

InChI Key: WCYOBQWVNOMZLQ-RHFQDKGLSA-J

Physiochemical Descriptor:

Formula: C20 H22 Mg N10 O14 P2 S4 W

Molecular weight: 1024.800

Hydrogen Bond Acceptor: 24

Hydrogen Bond Donor: 10

Rotatable Bonds: 16

Heavy Atoms: 52

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	3.1.0.0	(5~{R},14~{R},16~{R},26~{R},28~{R},37~{R})-10,32-bis(azanyl)-21,21-bis($l^{1}-oxidanyl)-19,23-bis(oxidanyl)-19,23-bis(oxidanylidene)-15,18,20,22,24,27-hexaoxa-2,40,41,42-tetrathia-6,9,11,13,29,31,33,36-octaza-19$l^{5},23$l^{5}-diphospha-1$l^{4}-tungsta-21$l^{4}-magnesanonacyclo[36.2.1.1^{1,4}.0^{3,16}.0^{5,14}.0^{7,12}.0^{26,39}.0^{28,37}.0^{30,35}]dotetraconta-3,7(12),10,30(35),31,38-hexaene-8,34-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/2C10H14N5O6PS2.Mg.2H2O.W/c211-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;;/h22-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;21H2;/q;;+4;;;+4/p-8/t22-,3+,9-;;;;/m11..../s1
InChIKey	InChI	1.06	DYJJSYQWWQOQKE-MAAILCHMSA-F
SMILES_CANONICAL	CACTVS	3.385	O.O.NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@@H]4CO[P](O)(=O)O[Mg]O[P](O)(=O)OC[C@H]5O[C@H]6NC7=C(N[C@H]6C8=C5S[W]9(SC4=C3S9)S8)C(=O)NC(=N7)N)C(=O)N1
SMILES	CACTVS	3.385	O.O.NC1=NC2=C(N[CH]3[CH](N2)O[CH]4CO[P](O)(=O)O[Mg]O[P](O)(=O)OC[CH]5O[CH]6NC7=C(N[CH]6C8=C5S[W]9(SC4=C3S9)S8)C(=O)NC(=N7)N)C(=O)N1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C1[C@@H]2C3=C([C@H]4[C@@H](O2)NC5=C(N4)C(=O)NC(=N5)N)S[W]6(S3)SC7=C(S6)[C@H]8[C@H](NC9=C(N8)C(=O)NC(=N9)N)O[C@@H]7COP(=O)(O[Mg](OP(=O)(O1)O)([O])[O])O
SMILES	OpenEye OEToolkits	3.1.0.0	C1C2C3=C(C4C(O2)NC5=C(N4)C(=O)NC(=N5)N)S[W]6(S3)SC7=C(S6)C8C(NC9=C(N8)C(=O)NC(=N9)N)OC7COP(=O)(O[Mg](OP(=O)(O1)O)([O])[O])O