Chemical Components in the PDB

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A96 : Summary

Code

A96

One-letter code

X

Molecule name

6-chloro-N-pyrimidin-5-yl-3-{[3-(trifluoromethyl)phenyl]amino}-1,2-benzisoxazole-7-carboxamide

Systematic names

ProgramVersionName
ACDLabs 10.04 6-chloro-N-pyrimidin-5-yl-3-{[3-(trifluoromethyl)phenyl]amino}-1,2-benzisoxazole-7-carboxamide
OpenEye OEToolkits 1.5.0 6-chloro-N-pyrimidin-5-yl-3-[[3-(trifluoromethyl)phenyl]amino]-1,2-benzoxazole-7-carboxamide

Formula

C19 H11 Cl F3 N5 O2

Formal charge

0

Molecular weight

433.771 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC(F)(F)c1cc(ccc1)Nc3noc2c(c(Cl)ccc23)C(=O)Nc4cncnc4
SMILES CACTVS 3.341 FC(F)(F)c1cccc(Nc2noc3c2ccc(Cl)c3C(=O)Nc4cncnc4)c1
SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)Nc2c3ccc(c(c3on2)C(=O)Nc4cncnc4)Cl)C(F)(F)F
Canonical SMILES CACTVS 3.341 FC(F)(F)c1cccc(Nc2noc3c2ccc(Cl)c3C(=O)Nc4cncnc4)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)Nc2c3ccc(c(c3on2)C(=O)Nc4cncnc4)Cl)C(F)(F)F

IUPAC InChI

InChI=1S/C19H11ClF3N5O2/c20-14-5-4-13-16(15(14)18(29)27-12-7-24-9-25-8-12)30-28-17(13)26-11-3-1-2-10(6-11)19(21,22)23/h1-9H,(H,26,28)(H,27,29)

IUPAC InChI key

FEGRQUWSKADGSP-UHFFFAOYSA-N
A96

wwPDB Information

Atom count

41 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-07-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned