Chemical Components in the PDB

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JK8 : Summary

Code

JK8

One-letter code

X

Molecule name

(2~{R})-2-[[5-(2-chlorophenyl)-1,2-benzoxazol-3-yl]oxy]-2-phenyl-ethanamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{R})-2-[[5-(2-chlorophenyl)-1,2-benzoxazol-3-yl]oxy]-2-phenyl-ethanamine

Formula

C21 H17 Cl N2 O2

Formal charge

0

Molecular weight

364.825 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC[CH](Oc1noc2ccc(cc12)c3ccccc3Cl)c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C(CN)Oc2c3cc(ccc3on2)c4ccccc4Cl
Canonical SMILES CACTVS 3.385 NC[C@H](Oc1noc2ccc(cc12)c3ccccc3Cl)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)[C@H](CN)Oc2c3cc(ccc3on2)c4ccccc4Cl

IUPAC InChI

InChI=1S/C21H17ClN2O2/c22-18-9-5-4-8-16(18)15-10-11-19-17(12-15)21(24-26-19)25-20(13-23)14-6-2-1-3-7-14/h1-12,20H,13,23H2/t20-/m0/s1

IUPAC InChI key

HHSLFPVGKCXEOG-FQEVSTJZSA-N
JK8

wwPDB Information

Atom count

43 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-06

Last modified at

2019-04-12

Status

Released

Obsoleted

Not Assigned