Structural Complex
Chemical ID: ZW1
IUPAC Name: bis-molybdopterin guanine dinucleotide thiol-molybdenum
Formal Charge: ?
Type: non-polymer
Physiochemical Descriptor:
Formula: C40 H52 Mo N20 O26 P4 S5
Molecular weight: 1609.119
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(1~{R},1'~{R},10~{R},10'~{R},16~{R},16'~{R})-5,5'-bis(azanyl)-16'-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-7,7'-bis(oxidanylidene)-13-sulfanyl-spiro[17-oxa-12$l^{3},14$l^{3}-dithia-2,4,6,9$l^{4}-tetraza-13$l^{5}-molybdatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-3,5,11,14-tetraene-13,13'-17-oxa-12$l^{3},14$l^{3}-dithia-2,4,6,9-tetraza-13$l^{5}-molybdatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-3,5,8,11,14-pentaene]-16-yl]methyl hydrogen phosphate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C20H29N10O13P2S2.C20H26N10O13P2S2.Mo.H2S/c2*21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;;/h3-7,9-10,17-19,25-26,31-32,46-47H,1-2,21,24H2,(H,35,36)(H,37,38)(H3,22,27,29,34);3-6,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33);;1H2/q;;+5;/p-5/t4-,5-,6+,9-,10-,17-,18-,19-;4-,5-,6+,9-,10-,17-,18-;;/m11../s1
InChIKey InChI 1.06 JWDZSGNBWONICV-ZUQALOOUSA-I
SMILES_CANONICAL CACTVS 3.385 N[C@@H]1NC2=[C@@H]([NH2][C@@H]3[C@H](N2)O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6C(=O)NC(=Nc56)N)C7=C3S[Mo]8(S)(SC9=C(S8)[C@@H]%10NC%11=C(N[C@@H]%10O[C@@H]9CO[P](O)(=O)O[P](O)(=O)OC[C@H]%12O[C@H]([C@H](O)[C@@H]%12O)n%13cnc%14C(=O)NC(=Nc%13%14)N)N=C(N)NC%11=O)S7)[C](=N1)=O
SMILES CACTVS 3.385 N[CH]1NC2=[CH]([NH2][CH]3[CH](N2)O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6C(=O)NC(=Nc56)N)C7=C3S[Mo]8(S)(SC9=C(S8)[CH]%10NC%11=C(N[CH]%10O[CH]9CO[P](O)(=O)O[P](O)(=O)OC[CH]%12O[CH]([CH](O)[CH]%12O)n%13cnc%14C(=O)NC(=Nc%13%14)N)N=C(N)NC%11=O)S7)[C](=N1)=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4C5=C([C@H]6[C@@H](O4)NC7=[CH]([NH2]6)C(=NC(N7)N)=O)S[Mo]8(S5)(SC9=C(S8)[C@H]1[C@H](NC3=C(N1)C(=O)NC(=N3)N)O[C@@H]9COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n1cnc3c1N=C(NC3=O)N)O)O)S)O)O)N=C(NC2=O)N
SMILES OpenEye OEToolkits 2.0.7 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C5=C(C6C(O4)NC7=[CH]([NH2]6)C(=NC(N7)N)=O)S[Mo]8(S5)(SC9=C(S8)C1C(NC3=C(N1)C(=O)NC(=N3)N)OC9COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n1cnc3c1N=C(NC3=O)N)O)O)S)O)O)N=C(NC2=O)N
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