Chemical Components in the PDB

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29Q : Summary

Code

29Q

One-letter code

X

Molecule name

(5R)-5-(4-chlorophenyl)-2,5-dihydro-3H-imidazo[2,1-a]isoindol-5-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (5R)-5-(4-chlorophenyl)-2,5-dihydro-3H-imidazo[2,1-a]isoindol-5-ol
OpenEye OEToolkits 1.7.6 (5R)-5-(4-chlorophenyl)-2,3-dihydroimidazo[1,2-b]isoindol-5-ol

Formula

C16 H13 Cl N2 O

Formal charge

0

Molecular weight

284.74 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc(cc1)C4(O)c2c(cccc2)C3=NCCN34
SMILES CACTVS 3.385 O[C]1(N2CCN=C2c3ccccc13)c4ccc(Cl)cc4
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)C3=NCCN3C2(c4ccc(cc4)Cl)O
Canonical SMILES CACTVS 3.385 O[C@]1(N2CCN=C2c3ccccc13)c4ccc(Cl)cc4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)C3=NCCN3[C@]2(c4ccc(cc4)Cl)O

IUPAC InChI

InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2/t16-/m1/s1

IUPAC InChI key

ZPXSCAKFGYXMGA-MRXNPFEDSA-N
29Q

wwPDB Information

Atom count

33 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-12

Last modified at

2013-10-11

Status

Released

Obsoleted

Not Assigned