Chemical Components in the PDB

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YND : Summary

Code

YND

One-letter code

X

Molecule name

N-(3-chloropyridin-4-yl)-2-(3-methyl-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-chloropyridin-4-yl)-2-(3-methyl-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)acetamide
OpenEye OEToolkits 2.0.7 ~{N}-(3-chloranylpyridin-4-yl)-2-(3-methyl-4-oxidanylidene-pyrrolo[2,3-d]pyrimidin-7-yl)ethanamide

Formula

C14 H12 Cl N5 O2

Formal charge

0

Molecular weight

317.73 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cnccc1NC(=O)Cn1ccc2c1N=CN(C)C2=O
SMILES CACTVS 3.385 CN1C=Nc2n(CC(=O)Nc3ccncc3Cl)ccc2C1=O
SMILES OpenEye OEToolkits 2.0.7 CN1C=Nc2c(ccn2CC(=O)Nc3ccncc3Cl)C1=O
Canonical SMILES CACTVS 3.385 CN1C=Nc2n(CC(=O)Nc3ccncc3Cl)ccc2C1=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1C=Nc2c(ccn2CC(=O)Nc3ccncc3Cl)C1=O

IUPAC InChI

InChI=1S/C14H12ClN5O2/c1-19-8-17-13-9(14(19)22)3-5-20(13)7-12(21)18-11-2-4-16-6-10(11)15/h2-6,8H,7H2,1H3,(H,16,18,21)

IUPAC InChI key

KGIZMIOMJSGVEF-UHFFFAOYSA-N
YND

wwPDB Information

Atom count

34 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-03-12

Last modified at

2022-03-04

Status

Released

Obsoleted

Not Assigned