PTT
Summary
| Name: | Oxo-tungstopterin cofactor |
| Formula: | C20 H25 N10 O13 P2 S4 W |
| Formal charge: | 0 |
| Formula weight: | 987.519 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| 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~]hydroxidotungsten |
| OpenEye OEToolkits | 3.1.0.0 | [(1~{R},1'~{R},10~{R},10'~{R},16~{R},16'~{R})-5,5'-bis(azanyl)-13-oxidanyl-7,7'-bis(oxidanylidene)-16'-(phosphonooxymethyl)-13,13'-spirobi[17-oxa-12,14-dithia-2,4,6,9-tetraza-13$l^{5}-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(O)(SC=4C(OC5NC=6N=C(N)NC(=O)C=6NC5C=4S3)COP(=O)(O)O)SC=21 |
| InChI | InChI | 1.06 | InChI=1S/2C10H14N5O6PS2.H2O.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);1H2;/q;;;+5/p-5/t2*2-,3+,9-;;/m11../s1 |
| InChIKey | InChI | 1.06 | KNMDJPAXAWRWIL-BURDSJQCSA-I |
| 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(O)(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(O)(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)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)O)OP(=O)(O)O |
