Structural Complex
Chemical ID: ZXF
IUPAC Name: Molybdopterin hydoxy-oxo-thiol-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 H14 Mo N5 O8 P S3
Molecular weight: 555.356
Hydrogen Bond Acceptor: 14
Hydrogen Bond Donor: 6
Rotatable Bonds: 8
Heavy Atoms: 28
Systematic name
Program Version Descriptor
ACDLabs 14.52 [(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~](hydrosulfido)hydroxido(oxido)molybdenum
OpenEye OEToolkits 3.1.0.0 [(1~{R},10~{R},16~{R})-5-azanyl-13-oxidanyl-7,13-bis(oxidanylidene)-13-sulfanyl-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-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[Mo](O)(=O)(S)SC=21
InChI InChI 1.06 InChI=1S/C10H14N5O6PS2.Mo.H2O.O.H2S/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;;1H2/q;+4;;;/p-4/t2-,3+,9-;;;;/m1..../s1
InChIKey InChI 1.06 KIFQXVGEKPMGCB-BKZHXLINSA-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[Mo](O)(S)(=O)S4)C(=O)N1
SMILES CACTVS 3.385 NC1=NC2=C(N[CH]3[CH](N2)O[CH](CO[P](O)(O)=O)C4=C3S[Mo](O)(S)(=O)S4)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[Mo](=O)(S2)(O)S)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[Mo](=O)(S2)(O)S)OP(=O)(O)O
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