Chemical Components in the PDB

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A1AKZ : Summary

Code

A1AKZ

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C17 H17 N5 O5 S

Formal charge

0

Molecular weight

403.412 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CS(=O)(=O)Nc1cccc(c1)C(CC(=O)O)NC(=O)c1ncnc2[NH]ccc12
SMILES CACTVS 3.385 C[S](=O)(=O)Nc1cccc(c1)[CH](CC(O)=O)NC(=O)c2ncnc3[nH]ccc23
SMILES OpenEye OEToolkits 2.0.7 CS(=O)(=O)Nc1cccc(c1)C(CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2
Canonical SMILES CACTVS 3.385 C[S](=O)(=O)Nc1cccc(c1)[C@@H](CC(O)=O)NC(=O)c2ncnc3[nH]ccc23
Canonical SMILES OpenEye OEToolkits 2.0.7 CS(=O)(=O)Nc1cccc(c1)[C@@H](CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2

IUPAC InChI

InChI=1S/C17H17N5O5S/c1-28(26,27)22-11-4-2-3-10(7-11)13(8-14(23)24)21-17(25)15-12-5-6-18-16(12)20-9-19-15/h2-7,9,13,22H,8H2,1H3,(H,21,25)(H,23,24)(H,18,19,20)/t13-/m0/s1

IUPAC InChI key

SSZRKFQGEKLBHY-ZDUSSCGKSA-N
A1AKZ

wwPDB Information

Atom count

45 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-05

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned