Chemical Components in the PDB

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0ZA : Summary

Code

0ZA

One-letter code

X

Molecule name

3-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}-1,2,4-oxadiazol-5(2H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}-1,2,4-oxadiazol-5(2H)-one
OpenEye OEToolkits 1.7.6 3-[(1S)-1-[(6-chloranyl-3,3-dimethyl-4H-isoquinolin-1-yl)amino]-2-phenyl-ethyl]-2H-1,2,4-oxadiazol-5-one

Formula

C21 H21 Cl N4 O2

Formal charge

0

Molecular weight

396.87 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc4cc1c(C(=NC(C)(C)C1)NC(C2=NC(=O)ON2)Cc3ccccc3)cc4
SMILES CACTVS 3.370 CC1(C)Cc2cc(Cl)ccc2C(=N1)N[CH](Cc3ccccc3)C4=NC(=O)ON4
SMILES OpenEye OEToolkits 1.7.6 CC1(Cc2cc(ccc2C(=N1)NC(Cc3ccccc3)C4=NC(=O)ON4)Cl)C
Canonical SMILES CACTVS 3.370 CC1(C)Cc2cc(Cl)ccc2C(=N1)N[C@@H](Cc3ccccc3)C4=NC(=O)ON4
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1(Cc2cc(ccc2C(=N1)N[C@@H](Cc3ccccc3)C4=NC(=O)ON4)Cl)C

IUPAC InChI

InChI=1S/C21H21ClN4O2/c1-21(2)12-14-11-15(22)8-9-16(14)18(25-21)23-17(19-24-20(27)28-26-19)10-13-6-4-3-5-7-13/h3-9,11,17H,10,12H2,1-2H3,(H,23,25)(H,24,26,27)/t17-/m0/s1

IUPAC InChI key

XREOSEVJCQGCHE-KRWDZBQOSA-N
0ZA

wwPDB Information

Atom count

49 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-11-28

Last modified at

2013-03-01

Status

Released

Obsoleted

Not Assigned