Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

6ZD : Summary

Code

6ZD

One-letter code

X

Molecule name

5'-O-[(R)-[({2-[(chloroacetyl)amino]ethyl}sulfamoyl)methyl](hydroxy)phosphoryl]guanosine

Systematic names

ProgramVersionName
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

Formula

C15 H23 Cl N7 O10 P S

Formal charge

0

Molecular weight

559.876 Da

SMILES

TypeProgramVersionDescriptor
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
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 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
Canonical SMILES 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
Canonical SMILES 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

IUPAC InChI

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

IUPAC InChI key

AYYURYDKBCGXDD-FRJWGUMJSA-N
6ZD

wwPDB Information

Atom count

58 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-07-29

Last modified at

2017-04-07

Status

Released

Obsoleted

Not Assigned