Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

A1AKR : Summary

Code

A1AKR

One-letter code

X

Molecule name

3-[4-(cyclopropylcarbamamido)benzamido]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[4-(cyclopropylcarbamamido)benzamido]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
OpenEye OEToolkits 2.0.7 3-[[4-(cyclopropylcarbamoylamino)phenyl]carbonylamino]-1-methyl-pyrrolo[2,3-b]pyridine-2-carboxylic acid

Formula

C20 H19 N5 O4

Formal charge

0

Molecular weight

393.396 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC1CC1)Nc1ccc(cc1)C(=O)Nc1c2cccnc2n(C)c1C(=O)O
SMILES CACTVS 3.385 Cn1c2ncccc2c(NC(=O)c3ccc(NC(=O)NC4CC4)cc3)c1C(O)=O
SMILES OpenEye OEToolkits 2.0.7 Cn1c(c(c2c1nccc2)NC(=O)c3ccc(cc3)NC(=O)NC4CC4)C(=O)O
Canonical SMILES CACTVS 3.385 Cn1c2ncccc2c(NC(=O)c3ccc(NC(=O)NC4CC4)cc3)c1C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1c(c(c2c1nccc2)NC(=O)c3ccc(cc3)NC(=O)NC4CC4)C(=O)O

IUPAC InChI

InChI=1S/C20H19N5O4/c1-25-16(19(27)28)15(14-3-2-10-21-17(14)25)24-18(26)11-4-6-12(7-5-11)22-20(29)23-13-8-9-13/h2-7,10,13H,8-9H2,1H3,(H,24,26)(H,27,28)(H2,22,23,29)

IUPAC InChI key

KIFMKXWFBOXZHD-UHFFFAOYSA-N
A1AKR

wwPDB Information

Atom count

48 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-04

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned