Chemical Components in the PDB

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A1AMU : Summary

Code

A1AMU

One-letter code

X

Molecule name

(2S,3S)-3-(4-bromophenyl)-2-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,3S)-3-(4-bromophenyl)-2-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
OpenEye OEToolkits 2.0.7 (2~{S},3~{R})-3-(4-bromophenyl)-2-methyl-3-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylcarbonylamino)propanoic acid

Formula

C17 H15 Br N4 O3

Formal charge

0

Molecular weight

403.23 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(C)C(NC(=O)c1ncnc2[NH]ccc12)c1ccc(Br)cc1
SMILES CACTVS 3.385 C[CH]([CH](NC(=O)c1ncnc2[nH]ccc12)c3ccc(Br)cc3)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CC(C(c1ccc(cc1)Br)NC(=O)c2c3cc[nH]c3ncn2)C(=O)O
Canonical SMILES CACTVS 3.385 C[C@@H]([C@@H](NC(=O)c1ncnc2[nH]ccc12)c3ccc(Br)cc3)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]([C@H](c1ccc(cc1)Br)NC(=O)c2c3cc[nH]c3ncn2)C(=O)O

IUPAC InChI

InChI=1S/C17H15BrN4O3/c1-9(17(24)25)13(10-2-4-11(18)5-3-10)22-16(23)14-12-6-7-19-15(12)21-8-20-14/h2-9,13H,1H3,(H,22,23)(H,24,25)(H,19,20,21)/t9-,13-/m0/s1

IUPAC InChI key

BBYUVETWVSEHPK-ZANVPECISA-N
A1AMU

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

2024-04-15

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned