PCD
Summary
| Name: | (MOLYBDOPTERIN-CYTOSINE DINUCLEOTIDE-S,S)-DIOXO-AQUA-MOLYBDENUM(V) |
| Synonyms: | MOLYBDENUM COFACTOR MOCO |
| Formula: | C19 H26 Mo N8 O16 P2 S2 |
| Formal charge: | null |
| Formula weight: | 844.471 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | {5'-O-[(R)-{[(R)-{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-di(sulfido-kappaS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine}aquabis(oxido)molybdenum |
| OpenEye OEToolkits | 3.1.0.0 | [[(1~{R},10~{R},16~{R})-5-azanyl-13-$l^{3}-oxidanyl-7,13,13-tris(oxidanylidene)-17-oxa-12,14-dithia-2,4,6,9-tetraza-13$l^{7}-molybdatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-3(8),4,11(15)-trien-16-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | NC=1C=CN(C(=O)N=1)C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3NC=4N=C(N)NC(=O)C=4NC3C=3S[Mo]([OH2])(=O)(=O)SC=32)C(O)C1O |
| InChI | InChI | 1.06 | InChI=1S/C19H26N8O13P2S2.Mo.H2O.2O/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;+2;;;/p-2/t5-,6-,8+,10-,11-,16-,17-;;;;/m1..../s1 |
| InChIKey | InChI | 1.06 | YEBYDVFRFUQMER-MQPNXHJTSA-L |
| SMILES_CANONICAL | CACTVS | 3.385 | O.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)S6)C(=O)N1 |
| SMILES | CACTVS | 3.385 | O.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)S6)C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C1=CN(C(=O)N=C1N)[C@H]2C([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)(=O)(S4)[OH2])O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | 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)(=O)(S4)[OH2])O)O |
