6ZD
Summary
Name: | 5'-O-[(R)-[({2-[(chloroacetyl)amino]ethyl}sulfamoyl)methyl](hydroxy)phosphoryl]guanosine |
Formula: | C15 H23 Cl N7 O10 P S |
Formal charge: | 0 |
Formula weight: | 559.876 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 5'-O-[(R)-[({2-[(chloroacetyl)amino]ethyl}sulfamoyl)methyl](hydroxy)phosphoryl]guanosine |
OpenEye OEToolkits | 2.0.5 | [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-[2-(2-chloranylethanoylamino)ethylsulfamoylmethyl]phosphinic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C1(C(C(COP(CS(=O)(NCCNC(CCl)=O)=O)(O)=O)OC1n3c2c(C(N=C(N)N2)=O)nc3)O)O |
InChI | InChI | 1.03 | InChI=1S/C15H23ClN7O10PS/c16-3-8(24)18-1-2-20-35(30,31)6-34(28,29)32-4-7-10(25)11(26)14(33-7)23-5-19-9-12(23)21-15(17)22-13(9)27/h5,7,10-11,14,20,25-26H,1-4,6H2,(H,18,24)(H,28,29)(H3,17,21,22,27)/t7-,10-,11-,14-/m1/s1 |
InChIKey | InChI | 1.03 | AYYURYDKBCGXDD-FRJWGUMJSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)C[S](=O)(=O)NCCNC(=O)CCl)[C@@H](O)[C@H]3O)c2N1 |
SMILES | CACTVS | 3.385 | NC1=NC(=O)c2ncn([CH]3O[CH](CO[P](O)(=O)C[S](=O)(=O)NCCNC(=O)CCl)[CH](O)[CH]3O)c2N1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CS(=O)(=O)NCCNC(=O)CCl)O)O)O)NC(=NC2=O)N |
SMILES | OpenEye OEToolkits | 2.0.5 | c1nc2c(n1C3C(C(C(O3)COP(=O)(CS(=O)(=O)NCCNC(=O)CCl)O)O)O)NC(=NC2=O)N |