Chemical Components in the PDB

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7S5 : Summary

Code

7S5

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C20 H17 Cl N6 O2

Formal charge

0

Molecular weight

408.841 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cnccc1NC(=O)Cn1ccc2C(=O)NC(=Nc21)NCc1ccccc1
SMILES CACTVS 3.385 Clc1cnccc1NC(=O)Cn2ccc3C(=O)NC(=Nc23)NCc4ccccc4
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CNC2=Nc3c(ccn3CC(=O)Nc4ccncc4Cl)C(=O)N2
Canonical SMILES CACTVS 3.385 Clc1cnccc1NC(=O)Cn2ccc3C(=O)NC(=Nc23)NCc4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CNC2=Nc3c(ccn3CC(=O)Nc4ccncc4Cl)C(=O)N2

IUPAC InChI

InChI=1S/C20H17ClN6O2/c21-15-11-22-8-6-16(15)24-17(28)12-27-9-7-14-18(27)25-20(26-19(14)29)23-10-13-4-2-1-3-5-13/h1-9,11H,10,12H2,(H,22,24,28)(H2,23,25,26,29)

IUPAC InChI key

MXZBBTDICSGIKS-UHFFFAOYSA-N
7S5

wwPDB Information

Atom count

46 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-08-19

Last modified at

2022-11-04

Status

Released

Obsoleted

Not Assigned