Chemical Components in the PDB

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7PV : Summary

Code

7PV

One-letter code

X

Molecule name

4-{2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]ethyl}benzene-1-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]ethyl}benzene-1-sulfonamide
OpenEye OEToolkits 2.0.6 4-[2-[(2-azanyl-6-oxidanylidene-1,9-dihydropurin-8-yl)sulfanyl]ethyl]benzenesulfonamide

Formula

C13 H14 N6 O3 S2

Formal charge

0

Molecular weight

366.419 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3(CCSc2nc1c(C(NC(N)=N1)=O)n2)ccc(cc3)S(N)(=O)=O
SMILES CACTVS 3.385 NC1=Nc2[nH]c(SCCc3ccc(cc3)[S](N)(=O)=O)nc2C(=O)N1
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1CCSc2[nH]c3c(n2)C(=O)NC(=N3)N)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 NC1=Nc2[nH]c(SCCc3ccc(cc3)[S](N)(=O)=O)nc2C(=O)N1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1CCSc2[nH]c3c(n2)C(=O)NC(=N3)N)S(=O)(=O)N

IUPAC InChI

InChI=1S/C13H14N6O3S2/c14-12-17-10-9(11(20)19-12)16-13(18-10)23-6-5-7-1-3-8(4-2-7)24(15,21)22/h1-4H,5-6H2,(H2,15,21,22)(H4,14,16,17,18,19,20)

IUPAC InChI key

CQRWHGAPSZBUKT-UHFFFAOYSA-N
7PV

wwPDB Information

Atom count

38 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-11-28

Last modified at

2017-12-01

Status

Released

Obsoleted

Not Assigned