Chemical Components in the PDB

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88Y : Summary

Code

88Y

One-letter code

X

Molecule name

1-[5-(2-aminophenyl)-2-methyl-1H-pyrrol-3-yl]ethan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[5-(2-aminophenyl)-2-methyl-1H-pyrrol-3-yl]ethan-1-one
OpenEye OEToolkits 2.0.6 1-[5-(2-aminophenyl)-2-methyl-1~{H}-pyrrol-3-yl]ethanone

Formula

C13 H14 N2 O

Formal charge

0

Molecular weight

214.263 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cccc(c1N)c2cc(c(n2)C)C(C)=O
SMILES CACTVS 3.385 CC(=O)c1cc([nH]c1C)c2ccccc2N
SMILES OpenEye OEToolkits 2.0.6 Cc1c(cc([nH]1)c2ccccc2N)C(=O)C
Canonical SMILES CACTVS 3.385 CC(=O)c1cc([nH]c1C)c2ccccc2N
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(cc([nH]1)c2ccccc2N)C(=O)C

IUPAC InChI

InChI=1S/C13H14N2O/c1-8-11(9(2)16)7-13(15-8)10-5-3-4-6-12(10)14/h3-7,15H,14H2,1-2H3

IUPAC InChI key

WSWGBAXEVIRMAC-UHFFFAOYSA-N
88Y

wwPDB Information

Atom count

30 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-01-12

Last modified at

2017-06-09

Status

Released

Obsoleted

Not Assigned