Chemical Components in the PDB

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CQS : Summary

Code

CQS

One-letter code

X

Molecule name

2-(6-amino-9H-purin-9-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(6-amino-9H-purin-9-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
OpenEye OEToolkits 2.0.6 2-(6-aminopurin-9-yl)-~{N}-[2-(4-sulfamoylphenyl)ethyl]ethanamide

Formula

C15 H17 N7 O3 S

Formal charge

0

Molecular weight

375.406 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(NCCc1ccc(cc1)S(N)(=O)=O)(Cn3cnc2c3ncnc2N)=O
SMILES CACTVS 3.385 Nc1ncnc2n(CC(=O)NCCc3ccc(cc3)[S](N)(=O)=O)cnc12
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1CCNC(=O)Cn2cnc3c2ncnc3N)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 Nc1ncnc2n(CC(=O)NCCc3ccc(cc3)[S](N)(=O)=O)cnc12
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1CCNC(=O)Cn2cnc3c2ncnc3N)S(=O)(=O)N

IUPAC InChI

InChI=1S/C15H17N7O3S/c16-14-13-15(20-8-19-14)22(9-21-13)7-12(23)18-6-5-10-1-3-11(4-2-10)26(17,24)25/h1-4,8-9H,5-7H2,(H,18,23)(H2,16,19,20)(H2,17,24,25)

IUPAC InChI key

PUMWMJFQZZVYPO-UHFFFAOYSA-N
CQS

wwPDB Information

Atom count

43 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-29

Last modified at

2018-08-31

Status

Released

Obsoleted

Not Assigned