Chemical Components in the PDB

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7KX : Summary

Code

7KX

One-letter code

X

Molecule name

N-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propanamide
OpenEye OEToolkits 2.0.6 ~{N}-[3-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propanamide

Formula

C15 H14 N4 O

Formal charge

0

Molecular weight

266.298 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2cnc(c1cccc(c1)NC(CC)=O)c3c2ncc3
SMILES CACTVS 3.385 CCC(=O)Nc1cccc(c1)c2ncnc3[nH]ccc23
SMILES OpenEye OEToolkits 2.0.6 CCC(=O)Nc1cccc(c1)c2c3cc[nH]c3ncn2
Canonical SMILES CACTVS 3.385 CCC(=O)Nc1cccc(c1)c2ncnc3[nH]ccc23
Canonical SMILES OpenEye OEToolkits 2.0.6 CCC(=O)Nc1cccc(c1)c2c3cc[nH]c3ncn2

IUPAC InChI

InChI=1S/C15H14N4O/c1-2-13(20)19-11-5-3-4-10(8-11)14-12-6-7-16-15(12)18-9-17-14/h3-9H,2H2,1H3,(H,19,20)(H,16,17,18)

IUPAC InChI key

KBXLCIHWXYBYSJ-UHFFFAOYSA-N
7KX

wwPDB Information

Atom count

34 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-11-07

Last modified at

2017-02-17

Status

Released

Obsoleted

Not Assigned