Structural Complex
Chemical ID: 58M
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 H24 N10 O12 P2 S4 W
Molecular weight: 970.512
Hydrogen Bond Acceptor: 24
Hydrogen Bond Donor: 12
Rotatable Bonds: 16
Heavy Atoms: 49
Systematic name
Program Version Descriptor
ACDLabs 14.52 bis[(5aR,8R,9aR)-2-amino-4-oxo-8-[(phosphonooxy)methyl]-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridine-6,7-bis(thiolato)-kappa~2~S~6~,S~7~]tungsten
OpenEye OEToolkits 3.1.0.0 [(1~{R},1'~{R},10~{R},10'~{R},16~{R},16'~{R})-5,5'-bis(azanyl)-7,7'-bis(oxidanylidene)-16'-(phosphonooxymethyl)-13,13'-spirobi[17-oxa-12,14-dithia-2,4,6,9-tetraza-13$l^{4}-tungstatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-3(8),4,11(15)-triene]-16-yl]methyl dihydrogen phosphate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=P(O)(O)OCC1OC2NC=3N=C(N)NC(=O)C=3NC2C=2S[W]3(SC=4C(OC5NC=6N=C(N)NC(=O)C=6NC5C=4S3)COP(=O)(O)O)SC=21
InChI InChI 1.06 InChI=1S/2C10H14N5O6PS2.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;;+4/p-4/t2*2-,3+,9-;/m11./s1
InChIKey InChI 1.06 DJVBEHSDJJEGHJ-GQTKXDLLSA-J
SMILES_CANONICAL CACTVS 3.385 NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](CO[P](O)(O)=O)C4=C3S[W]5(S4)SC6=C(S5)[C@@H]7NC8=C(N[C@@H]7O[C@@H]6CO[P](O)(O)=O)N=C(N)NC8=O)C(=O)N1
SMILES CACTVS 3.385 NC1=NC2=C(N[CH]3[CH](N2)O[CH](CO[P](O)(O)=O)C4=C3S[W]5(S4)SC6=C(S5)[CH]7NC8=C(N[CH]7O[CH]6CO[P](O)(O)=O)N=C(N)NC8=O)C(=O)N1
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C([C@@H]1C2=C([C@H]3[C@@H](O1)NC4=C(N3)C(=O)NC(=N4)N)S[W]5(S2)SC6=C(S5)[C@H]7[C@H](NC8=C(N7)C(=O)NC(=N8)N)O[C@@H]6COP(=O)(O)O)OP(=O)(O)O
SMILES OpenEye OEToolkits 3.1.0.0 C(C1C2=C(C3C(O1)NC4=C(N3)C(=O)NC(=N4)N)S[W]5(S2)SC6=C(S5)C7C(NC8=C(N7)C(=O)NC(=N8)N)OC6COP(=O)(O)O)OP(=O)(O)O
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