ZXS
Summary
| Name: | CU-S-MO(=O)O-NBIC-molybdopterin cytosine dinucleotide |
| Formula: | C24 H31 Cu Mo N9 O15 P2 S3 |
| Formal charge: | null |
| Formula weight: | 1003.183 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(~{Z})-[(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]-2,7'-bis(oxidanylidene)spiro[1-oxa-3-thia-2$l^{6}-molybdacyclobutane-2,13'-17-oxa-12,14-dithia-2,4,6,9-tetraza-13$l^{6}-molybdatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-3(8),4,11(15)-triene]-4-ylidene]-[(~{E})-but-2-enyl]-$l^{4}-azanyl]copper |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C19H26N8O13P2S2.C5H9NOS.Cu.Mo.O/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;1-2-3-4-6-5(7)8;;;/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);2-3H,4H2,1H3,(H2,6,7,8);;;/q;;;+4;/p-4/b;3-2+;;;/t5-,6-,8+,10-,11-,16-,17-;;;;/m1..../s1 |
| InChIKey | InChI | 1.06 | SUXABZFBHDITHG-UWEMBJKGSA-J |
| SMILES_CANONICAL | CACTVS | 3.385 | [Cu].C\C=C\CN=C1O[Mo]2(=O)(S1)SC3=C(S2)[C@@H]4NC5=C(N[C@@H]4O[C@@H]3CO[P](O)(=O)O[P](O)(=O)OC[C@H]6O[C@H]([C@H](O)[C@@H]6O)N7C=CC(=NC7=O)N)N=C(N)NC5=O |
| SMILES | CACTVS | 3.385 | [Cu].CC=CCN=C1O[Mo]2(=O)(S1)SC3=C(S2)[CH]4NC5=C(N[CH]4O[CH]3CO[P](O)(=O)O[P](O)(=O)OC[CH]6O[CH]([CH](O)[CH]6O)N7C=CC(=NC7=O)N)N=C(N)NC5=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C/C=C/C/[N](=C/1\O[Mo]2(=O)(S1)SC3=C(S2)[C@H]4[C@H](NC5=C(N4)C(=O)NC(=N5)N)O[C@@H]3COP(=O)(O)OP(=O)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O6)N7C=CC(=NC7=O)N)O)O)/[Cu] |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC=CC[N](=C1O[Mo]2(=O)(S1)SC3=C(S2)C4C(NC5=C(N4)C(=O)NC(=N5)N)OC3COP(=O)(O)OP(=O)(O)OCC6C(C(C(O6)N7C=CC(=NC7=O)N)O)O)[Cu] |
