Chemical Components in the PDB

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4H4 : Summary

Code

4H4

One-letter code

X

Molecule name

4-amino-N-[(1S,2R)-2-(4-sulfamoylphenyl)cyclopropyl]-1,2,5-oxadiazole-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-amino-N-[(1S,2R)-2-(4-sulfamoylphenyl)cyclopropyl]-1,2,5-oxadiazole-3-carboxamide
OpenEye OEToolkits 1.9.2 4-azanyl-N-[(1S,2R)-2-(4-sulfamoylphenyl)cyclopropyl]-1,2,5-oxadiazole-3-carboxamide

Formula

C12 H13 N5 O4 S

Formal charge

0

Molecular weight

323.328 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(ccc(c1)S(N)(=O)=O)C2CC2NC(c3c(N)non3)=O
SMILES CACTVS 3.385 Nc1nonc1C(=O)N[CH]2C[CH]2c3ccc(cc3)[S](N)(=O)=O
SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1C2CC2NC(=O)c3c(non3)N)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 Nc1nonc1C(=O)N[C@H]2C[C@@H]2c3ccc(cc3)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1[C@H]2C[C@@H]2NC(=O)c3c(non3)N)S(=O)(=O)N

IUPAC InChI

InChI=1S/C12H13N5O4S/c13-11-10(16-21-17-11)12(18)15-9-5-8(9)6-1-3-7(4-2-6)22(14,19)20/h1-4,8-9H,5H2,(H2,13,17)(H,15,18)(H2,14,19,20)/t8-,9+/m1/s1

IUPAC InChI key

ZXELRJOXFOOICP-BDAKNGLRSA-N
4H4

wwPDB Information

Atom count

35 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-18

Last modified at

2016-03-11

Status

Released

Obsoleted

Not Assigned