Chemical Components in the PDB

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E6L : Summary

Code

E6L

One-letter code

X

Molecule name

4-[(3-chloranyl-4-methoxy-phenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimid ine-5-carboxamide

Synonyms

Avanafil

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[(3-chloranyl-4-methoxy-phenyl)methylamino]-2-[(2~{S})-2-(hydroxymethyl)pyrrolidin-1-yl]-~{N}-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

Formula

C23 H26 Cl N7 O3

Formal charge

0

Molecular weight

483.951 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(CNc2nc(ncc2C(=O)NCc3ncccn3)N4CCC[CH]4CO)cc1Cl
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1Cl)CNc2c(cnc(n2)N3CCCC3CO)C(=O)NCc4ncccn4
Canonical SMILES CACTVS 3.385 COc1ccc(CNc2nc(ncc2C(=O)NCc3ncccn3)N4CCC[C@H]4CO)cc1Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1Cl)CNc2c(cnc(n2)N3CCC[C@H]3CO)C(=O)NCc4ncccn4

IUPAC InChI

InChI=1S/C23H26ClN7O3/c1-34-19-6-5-15(10-18(19)24)11-27-21-17(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-16(31)14-32/h3,5-8,10,12,16,32H,2,4,9,11,13-14H2,1H3,(H,28,33)(H,27,29,30)/t16-/m0/s1

IUPAC InChI key

WEAJZXNPAWBCOA-INIZCTEOSA-N
E6L

wwPDB Information

Atom count

60 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-10-31

Last modified at

2020-08-28

Status

Released

Obsoleted

Not Assigned