Structural Complex
Chemical ID: A1IJH
IUPAC Name: Tungstopterin cofactor
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1[nH]cnc2c1N[C@H]1C3=C4[S][W]5([S]C6=C([S]5)[C@@H]5Nc7c(nc[nH]c7=O)N[C@@H]5O[C@@H]6CO[PH](=O)[O][Mg][O][PH](=O)OC[C@H]4O[C@H]1N2)[S]3
InChI: InChI=1S/2C10H13N4O5PS2.Mg.W/c2*15-9-5-8(11-2-12-9)14-10-4(13-5)7(22)6(21)3(19-10)1-18-20(16)17;;/h2*2-4,10,13,20-22H,1H2,(H,16,17)(H2,11,12,14,15);;/q;;+2;+4/p-6/t2*3-,4+,10-;;/m11../s1
InChI Key: FNSRZHDRKGBYNU-LHTIWNHTSA-H
Physiochemical Descriptor:
Formula: C20 H22 Mg N10 O12 P2 S4 W
Molecular weight: 992.801
Hydrogen Bond Acceptor: 24
Hydrogen Bond Donor: 10
Rotatable Bonds: 4
Heavy Atoms: 50
Systematic name
Program Version Descriptor
ACDLabs 14.52 (mu-{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-di(sulfido-2kappaS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl hydrogen-1kappaO (R)-phosphato})-(mu-{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-di(sulfido-2kappaS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl hydrogen-1kappaO (S)-phosphato})magnesiumtungsten
OpenEye OEToolkits 3.1.0.0 (5~{R},14~{R},16~{R},26~{R},28~{R},37~{R})-10,32-bis(azanyl)-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^{2}-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
SMILES ACDLabs 14.52 O=P1(O)OCC2OC3NC=4N=C(N)NC(=O)C=4NC3C=3S[W]4(SC=5C(OC6NC=7N=C(N)NC(=O)C=7NC6C=5S4)COP(=O)(O)O[Mg]O1)SC=32
InChI InChI 1.06 InChI=1S/2C10H14N5O6PS2.Mg.W/c2*11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;/h2*2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;/q;;+2;+4/p-6/t2*2-,3+,9-;;/m11../s1
InChIKey InChI 1.06 TXTOFHXWJBZWPO-BURDSJQCSA-H
SMILES_CANONICAL CACTVS 3.385 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 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
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
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