Structural Complex
Chemical ID: DW6
IUPAC Name: CuSMo(=O)OH pterin
Formal Charge: ?
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1[nH]cnc2c1N[C@H]1C=C[C@@H](CO[PH](=O)O[PH](=O)OC[C@@H]3CC[C@H](n4cccnc4=O)O3)O[C@H]1N2
InChI: InChI=1S/C19H24N6O9P2/c26-17-15-16(21-10-22-17)24-18-13(23-15)4-2-12(33-18)9-31-36(29)34-35(28)30-8-11-3-5-14(32-11)25-7-1-6-20-19(25)27/h1-2,4,6-7,10-14,18,23,35-36H,3,5,8-9H2,(H2,21,22,24,26)/t11-,12-,13-,14+,18+/m0/s1
InChI Key: KSDIPEDYSBHFPH-BNIMDDLWSA-N
Physiochemical Descriptor:
Formula: C19 H25 Cu Mo N8 O15 P2 S3
Molecular weight: 923.075
Hydrogen Bond Acceptor: 24
Hydrogen Bond Donor: 9
Rotatable Bonds: 18
Heavy Atoms: 49
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 [(1~{R},10~{R},16~{R})-5-azanyl-16-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-13-oxidanyl-7,13-bis(oxidanylidene)-17-oxa-12,14-dithia-2,4,6,9-tetraza-13$l^{6}-molybdatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-3(8),4,11(15)-trien-13-yl]sulfanylcopper
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C19H26N8O13P2S2.Cu.Mo.H2O.O.S/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14;;;;;/h1-2,5-6,8,10-11,16-17,23,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H4,21,24,25,26,30);;;1H2;;/q;;+3;;;/p-3/t5-,6-,8+,10-,11-,16-,17-;;;;;/m1...../s1
InChIKey InChI 1.06 XKFMHYOTIHIFEC-OVUKQGSTSA-K
SMILES_CANONICAL CACTVS 3.385 NC1=NC2=C(N[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)N5C=CC(=NC5=O)N)C6=C3S[Mo](O)(=O)(S[Cu])S6)C(=O)N1
SMILES CACTVS 3.385 NC1=NC2=C(N[CH]3[CH](N2)O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)N5C=CC(=NC5=O)N)C6=C3S[Mo](O)(=O)(S[Cu])S6)C(=O)N1
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3C4=C([C@H]5[C@@H](O3)NC6=C(N5)C(=O)NC(=N6)N)S[Mo](=O)(S4)(O)S[Cu])O)O
SMILES OpenEye OEToolkits 2.0.7 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C4=C(C5C(O3)NC6=C(N5)C(=O)NC(=N6)N)S[Mo](=O)(S4)(O)S[Cu])O)O
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