Chemical Components in the PDB

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CXZ : Summary

Code

CXZ

One-letter code

X

Molecule name

4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol

Systematic names

ProgramVersionName
ACDLabs 10.04 4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol
OpenEye OEToolkits 1.5.0 4-chloro-6-[5-(2-morpholin-4-ylethylamino)-1,2-benzoxazol-3-yl]benzene-1,3-diol

Formula

C19 H20 Cl N3 O4

Formal charge

0

Molecular weight

389.833 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1cc(c(O)cc1O)c4noc3c4cc(NCCN2CCOCC2)cc3
SMILES CACTVS 3.341 Oc1cc(O)c(cc1Cl)c2noc3ccc(NCCN4CCOCC4)cc23
SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1NCCN3CCOCC3)c(no2)c4cc(c(cc4O)O)Cl
Canonical SMILES CACTVS 3.341 Oc1cc(O)c(cc1Cl)c2noc3ccc(NCCN4CCOCC4)cc23
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1NCCN3CCOCC3)c(no2)c4cc(c(cc4O)O)Cl

IUPAC InChI

InChI=1S/C19H20ClN3O4/c20-15-10-13(16(24)11-17(15)25)19-14-9-12(1-2-18(14)27-22-19)21-3-4-23-5-7-26-8-6-23/h1-2,9-11,21,24-25H,3-8H2

IUPAC InChI key

JLIRVZVVCCIAKG-UHFFFAOYSA-N
CXZ

wwPDB Information

Atom count

47 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-12-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned