Chemical Components in the PDB

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ARH : Summary

Code

ARH

One-letter code

X

Molecule name

3-(HYDROXYMETHYL)-1-METHYL-5-(2-METHYLAZIRIDIN-1-YL)-2-PHENYL-1H-INDOLE-4,7-DIONE

Synonyms

ARH019

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(hydroxymethyl)-1-methyl-5-[(2R)-2-methylaziridin-1-yl]-2-phenyl-1H-indole-4,7-dione
OpenEye OEToolkits 1.5.0 3-(hydroxymethyl)-1-methyl-5-[(1S,2R)-2-methylaziridin-1-yl]-2-phenyl-indole-4,7-dione

Formula

C19 H18 N2 O3

Formal charge

0

Molecular weight

322.358 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C3c2n(c(c1ccccc1)c(c2C(=O)C(=C3)N4C(C4)C)CO)C
SMILES CACTVS 3.341 C[CH]1CN1C2=CC(=O)c3n(C)c(c4ccccc4)c(CO)c3C2=O
SMILES OpenEye OEToolkits 1.5.0 CC1CN1C2=CC(=O)c3c(c(c(n3C)c4ccccc4)CO)C2=O
Canonical SMILES CACTVS 3.341 C[C@@H]1CN1C2=CC(=O)c3n(C)c(c4ccccc4)c(CO)c3C2=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H]1C[N@@]1C2=CC(=O)c3c(c(c(n3C)c4ccccc4)CO)C2=O

IUPAC InChI

InChI=1S/C19H18N2O3/c1-11-9-21(11)14-8-15(23)18-16(19(14)24)13(10-22)17(20(18)2)12-6-4-3-5-7-12/h3-8,11,22H,9-10H2,1-2H3/t11-,21+/m1/s1

IUPAC InChI key

RQFCSAVLOHDQNB-FIKIJFGZSA-N
ARH

wwPDB Information

Atom count

42 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-06-08

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned