Structural Complex
Chemical ID: XAX
IUPAC Name: {[(5aR,8R,9aR)-2-amino-4-oxo-6,7-di(sulfanyl-kappaS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogenato(2-) phosphate}(hydroxy)oxo(thioxo)molybdenum
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1[nH]cnc2c1N[C@H]1C=CCO[C@H]1N2
InChI: InChI=1S/C9H10N4O2/c14-8-6-7(10-4-11-8)13-9-5(12-6)2-1-3-15-9/h1-2,4-5,9,12H,3H2,(H2,10,11,13,14)/t5-,9+/m0/s1
InChI Key: KYLBHGTUADEEAG-SSDLBLMSSA-N
Physiochemical Descriptor:
Formula: C10 H13 Mo N5 O8 P S3
Molecular weight: 554.348
Hydrogen Bond Acceptor: 14
Hydrogen Bond Donor: 6
Rotatable Bonds: 8
Heavy Atoms: 28
Systematic name
Program Version Descriptor
ACDLabs 12.01 {[(5aR,8R,9aR)-2-amino-4-oxo-6,7-di(sulfanyl-kappaS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogenato(2-) phosphate}(hydroxy)oxo(thioxo)molybdenum
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCC2OC3NC=4N=C(NC(=O)C=4NC3C=1S[Mo](=O)(=S)(O)SC=12)N
InChI InChI 1.03 InChI=1S/C10H14N5O6PS2.Mo.H2O.O.S/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;1H2;;/q;+3;;;/p-3/t2-,3+,9-;;;;/m1..../s1
InChIKey InChI 1.03 OIQYCPXIZLGKQT-BKZHXLINSA-K
SMILES_CANONICAL CACTVS 3.370 NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](CO[P](O)(O)=O)C4=C3S[Mo](O)(=O)(=S)S4)C(=O)N1
SMILES CACTVS 3.370 NC1=NC2=C(N[CH]3[CH](N2)O[CH](CO[P](O)(O)=O)C4=C3S[Mo](O)(=O)(=S)S4)C(=O)N1
SMILES_CANONICAL OpenEye OEToolkits 1.7.2 C([C@@H]1C2=C([C@H]3[C@@H](O1)NC4=C(N3)C(=O)NC(=N4)N)S[Mo](=O)(=S)(S2)O)OP(=O)(O)O
SMILES OpenEye OEToolkits 1.7.2 C(C1C2=C(C3C(O1)NC4=C(N3)C(=O)NC(=N4)N)S[Mo](=O)(=S)(S2)O)OP(=O)(O)O
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