Chemical Components in the PDB

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A1AKI : Summary

Code

A1AKI

One-letter code

X

Molecule name

(3R)-3-(4-bromophenyl)-3-[(1-methyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R)-3-(4-bromophenyl)-3-[(1-methyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]propanoic acid
OpenEye OEToolkits 2.0.7 (3~{S})-3-(4-bromophenyl)-3-[(1-methylpyrazolo[3,4-b]pyridin-4-yl)carbonylamino]propanoic acid

Formula

C17 H15 Br N4 O3

Formal charge

0

Molecular weight

403.23 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc1ccc(cc1)C(CC(=O)O)NC(=O)c1ccnc2c1cnn2C
SMILES CACTVS 3.385 Cn1ncc2c(ccnc12)C(=O)N[CH](CC(O)=O)c3ccc(Br)cc3
SMILES OpenEye OEToolkits 2.0.7 Cn1c2c(cn1)c(ccn2)C(=O)NC(CC(=O)O)c3ccc(cc3)Br
Canonical SMILES CACTVS 3.385 Cn1ncc2c(ccnc12)C(=O)N[C@@H](CC(O)=O)c3ccc(Br)cc3
Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1c2c(cn1)c(ccn2)C(=O)N[C@@H](CC(=O)O)c3ccc(cc3)Br

IUPAC InChI

InChI=1S/C17H15BrN4O3/c1-22-16-13(9-20-22)12(6-7-19-16)17(25)21-14(8-15(23)24)10-2-4-11(18)5-3-10/h2-7,9,14H,8H2,1H3,(H,21,25)(H,23,24)/t14-/m1/s1

IUPAC InChI key

HNXRGQKHEKNAON-CQSZACIVSA-N
A1AKI

wwPDB Information

Atom count

40 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-03

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned