Chemical Components in the PDB

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A1AKQ : Summary

Code

A1AKQ

One-letter code

X

Molecule name

(3R)-3-(4-bromophenyl)-3-[(1H-pyrrolo[2,3-b]pyridine-5-carbonyl)amino]propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R)-3-(4-bromophenyl)-3-[(1H-pyrrolo[2,3-b]pyridine-5-carbonyl)amino]propanoic acid
OpenEye OEToolkits 2.0.7 (3~{S})-3-(4-bromophenyl)-3-(1~{H}-pyrrolo[2,3-b]pyridin-5-ylcarbonylamino)propanoic acid

Formula

C17 H14 Br N3 O3

Formal charge

0

Molecular weight

388.215 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc1ccc(cc1)C(CC(=O)O)NC(=O)c1cc2cc[NH]c2nc1
SMILES CACTVS 3.385 OC(=O)C[CH](NC(=O)c1cnc2[nH]ccc2c1)c3ccc(Br)cc3
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C(CC(=O)O)NC(=O)c2cc3cc[nH]c3nc2)Br
Canonical SMILES CACTVS 3.385 OC(=O)C[C@H](NC(=O)c1cnc2[nH]ccc2c1)c3ccc(Br)cc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1[C@H](CC(=O)O)NC(=O)c2cc3cc[nH]c3nc2)Br

IUPAC InChI

InChI=1S/C17H14BrN3O3/c18-13-3-1-10(2-4-13)14(8-15(22)23)21-17(24)12-7-11-5-6-19-16(11)20-9-12/h1-7,9,14H,8H2,(H,19,20)(H,21,24)(H,22,23)/t14-/m1/s1

IUPAC InChI key

QCHNMSZXYHCZMN-CQSZACIVSA-N
A1AKQ

wwPDB Information

Atom count

38 (24 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