Chemical Components in the PDB

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R0D : Summary

Code

R0D

One-letter code

X

Molecule name

(5-chloro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]methanone

Systematic names

ProgramVersionName
ACDLabs 12.01 (5-chloro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]methanone
OpenEye OEToolkits 2.0.7 (5-chloranylspiro[indole-3,4'-piperidine]-1'-yl)-[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methanone

Formula

C21 H19 Cl N2 O3

Formal charge

0

Molecular weight

382.84 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C3CC2(c1cc(Cl)ccc1N=C2)CCN3C(C5COc4ccccc4O5)=O
SMILES CACTVS 3.385 Clc1ccc2N=CC3(CCN(CC3)C(=O)[CH]4COc5ccccc5O4)c2c1
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)OCC(O2)C(=O)N3CCC4(CC3)C=Nc5c4cc(cc5)Cl
Canonical SMILES CACTVS 3.385 Clc1ccc2N=CC3(CCN(CC3)C(=O)[C@H]4COc5ccccc5O4)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)OC[C@@H](O2)C(=O)N3CCC4(CC3)C=Nc5c4cc(cc5)Cl

IUPAC InChI

InChI=1S/C21H19ClN2O3/c22-14-5-6-16-15(11-14)21(13-23-16)7-9-24(10-8-21)20(25)19-12-26-17-3-1-2-4-18(17)27-19/h1-6,11,13,19H,7-10,12H2/t19-/m1/s1

IUPAC InChI key

FORRKPPZDDUANL-LJQANCHMSA-N
R0D

wwPDB Information

Atom count

46 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-21

Last modified at

2020-03-13

Status

Released

Obsoleted

Not Assigned