Chemical Components in the PDB

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OR8 : Summary

Code

OR8

One-letter code

X

Molecule name

2-CHLORO-N-[[4-(3,5-DIMETHYLISOXAZOL-4-YL)PHENYL]METHYL]-1,4-DIMETHYL-1H-PYRAZOLE-4-SULFONAMIDE

Systematic names

ProgramVersionName
ACDLabs 12.01 5-chloro-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)benzyl]-1,3-dimethyl-1H-pyrazole-4-sulfonamide
OpenEye OEToolkits 1.9.2 5-chloranyl-N-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1,3-dimethyl-pyrazole-4-sulfonamide

Formula

C17 H19 Cl N4 O3 S

Formal charge

0

Molecular weight

394.876 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1n(nc(c1S(=O)(=O)NCc3ccc(c2c(onc2C)C)cc3)C)C
SMILES CACTVS 3.385 Cn1nc(C)c(c1Cl)[S](=O)(=O)NCc2ccc(cc2)c3c(C)onc3C
SMILES OpenEye OEToolkits 1.9.2 Cc1c(c(on1)C)c2ccc(cc2)CNS(=O)(=O)c3c(nn(c3Cl)C)C
Canonical SMILES CACTVS 3.385 Cn1nc(C)c(c1Cl)[S](=O)(=O)NCc2ccc(cc2)c3c(C)onc3C
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1c(c(on1)C)c2ccc(cc2)CNS(=O)(=O)c3c(nn(c3Cl)C)C

IUPAC InChI

InChI=1S/C17H19ClN4O3S/c1-10-15(12(3)25-21-10)14-7-5-13(6-8-14)9-19-26(23,24)16-11(2)20-22(4)17(16)18/h5-8,19H,9H2,1-4H3

IUPAC InChI key

XNTNHEPWXKNVBH-UHFFFAOYSA-N
OR8

wwPDB Information

Atom count

45 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-06-15

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned