Chemical Components in the PDB

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SFH : Summary

Code

SFH

One-letter code

X

Molecule name

5'-O-[(pyridine-3-carbonyl)sulfamoyl]adenosine

Systematic names

ProgramVersionName
ACDLabs 12.01 5'-O-[(pyridine-3-carbonyl)sulfamoyl]adenosine
OpenEye OEToolkits 2.0.7 [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-pyridin-3-ylcarbonylsulfamate

Formula

C16 H17 N7 O7 S

Formal charge

0

Molecular weight

451.414 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C3(n1c2c(nc1)c(N)ncn2)OC(C(C3O)O)COS(NC(c4cnccc4)=O)(=O)=O
SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)c4cccnc4)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 2.0.7 c1cc(cnc1)C(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
Canonical SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)c4cccnc4)[C@@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cnc1)C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O

IUPAC InChI

InChI=1S/C16H17N7O7S/c17-13-10-14(20-6-19-13)23(7-21-10)16-12(25)11(24)9(30-16)5-29-31(27,28)22-15(26)8-2-1-3-18-4-8/h1-4,6-7,9,11-12,16,24-25H,5H2,(H,22,26)(H2,17,19,20)/t9-,11-,12-,16-/m1/s1

IUPAC InChI key

LBBNJCOHYSTAJW-UBEDBUPSSA-N
SFH

wwPDB Information

Atom count

48 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-10-09

Last modified at

2020-01-03

Status

Released

Obsoleted

Not Assigned