Chemical Components in the PDB

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A1AKH : Summary

Code

A1AKH

One-letter code

X

Molecule name

(3R)-3-(4-bromophenyl)-3-{[5-(dimethylamino)pyridine-2-carbonyl]amino}propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R)-3-(4-bromophenyl)-3-{[5-(dimethylamino)pyridine-2-carbonyl]amino}propanoic acid
OpenEye OEToolkits 2.0.7 (3~{S})-3-(4-bromophenyl)-3-[[5-(dimethylamino)pyridin-2-yl]carbonylamino]propanoic acid

Formula

C17 H18 Br N3 O3

Formal charge

0

Molecular weight

392.247 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(CC(=O)O)c1ccc(Br)cc1)c1ccc(cn1)N(C)C
SMILES CACTVS 3.385 CN(C)c1ccc(nc1)C(=O)N[CH](CC(O)=O)c2ccc(Br)cc2
SMILES OpenEye OEToolkits 2.0.7 CN(C)c1ccc(nc1)C(=O)NC(CC(=O)O)c2ccc(cc2)Br
Canonical SMILES CACTVS 3.385 CN(C)c1ccc(nc1)C(=O)N[C@@H](CC(O)=O)c2ccc(Br)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(C)c1ccc(nc1)C(=O)N[C@@H](CC(=O)O)c2ccc(cc2)Br

IUPAC InChI

InChI=1S/C17H18BrN3O3/c1-21(2)13-7-8-14(19-10-13)17(24)20-15(9-16(22)23)11-3-5-12(18)6-4-11/h3-8,10,15H,9H2,1-2H3,(H,20,24)(H,22,23)/t15-/m1/s1

IUPAC InChI key

AIPFYHWZLYBABR-OAHLLOKOSA-N
A1AKH

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

2024-04-03

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned