Chemical Components in the PDB

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7SC : Summary

Code

7SC

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C21 H19 Cl N6 O2

Formal charge

0

Molecular weight

422.868 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cnccc1NC(=O)Cn1ccc2C(=O)NC(=Nc21)NCCc1ccccc1
SMILES CACTVS 3.385 Clc1cnccc1NC(=O)Cn2ccc3C(=O)NC(=Nc23)NCCc4ccccc4
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CCNC2=Nc3c(ccn3CC(=O)Nc4ccncc4Cl)C(=O)N2
Canonical SMILES CACTVS 3.385 Clc1cnccc1NC(=O)Cn2ccc3C(=O)NC(=Nc23)NCCc4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CCNC2=Nc3c(ccn3CC(=O)Nc4ccncc4Cl)C(=O)N2

IUPAC InChI

InChI=1S/C21H19ClN6O2/c22-16-12-23-9-7-17(16)25-18(29)13-28-11-8-15-19(28)26-21(27-20(15)30)24-10-6-14-4-2-1-3-5-14/h1-5,7-9,11-12H,6,10,13H2,(H,23,25,29)(H2,24,26,27,30)

IUPAC InChI key

PYOLWRAPHCCKEJ-UHFFFAOYSA-N
7SC

wwPDB Information

Atom count

49 (30 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

2022-08-19

Status

Released

Obsoleted

Not Assigned