Chemical Components in the PDB

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2EW : Summary

Code

2EW

One-letter code

X

Molecule name

(3S,4S)-N-[(2E)-2-iminoethyl]-4-(morpholin-4-ylcarbonyl)-1-(phenylsulfonyl)pyrrolidine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S,4S)-N-[(2E)-2-iminoethyl]-4-(morpholin-4-ylcarbonyl)-1-(phenylsulfonyl)pyrrolidine-3-carboxamide
OpenEye OEToolkits 1.7.6 (3S,4S)-N-(2-azanylideneethyl)-4-morpholin-4-ylcarbonyl-1-(phenylsulfonyl)pyrrolidine-3-carboxamide

Formula

C18 H24 N4 O5 S

Formal charge

0

Molecular weight

408.472 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CCOCC1)C3C(C(=O)NCC=[N@H])CN(S(=O)(=O)c2ccccc2)C3
SMILES CACTVS 3.385 N=CCNC(=O)[CH]1CN(C[CH]1C(=O)N2CCOCC2)[S](=O)(=O)c3ccccc3
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)S(=O)(=O)N2CC(C(C2)C(=O)N3CCOCC3)C(=O)NCC=N
Canonical SMILES CACTVS 3.385 N=CCNC(=O)[C@@H]1CN(C[C@H]1C(=O)N2CCOCC2)[S](=O)(=O)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C/CNC(=O)[C@@H]1CN(C[C@H]1C(=O)N2CCOCC2)S(=O)(=O)c3ccccc3

IUPAC InChI

InChI=1S/C18H24N4O5S/c19-6-7-20-17(23)15-12-22(28(25,26)14-4-2-1-3-5-14)13-16(15)18(24)21-8-10-27-11-9-21/h1-6,15-16,19H,7-13H2,(H,20,23)/b19-6+/t15-,16-/m1/s1

IUPAC InChI key

WRVODTAPCBNKHV-DRTXVBNMSA-N
2EW

wwPDB Information

Atom count

52 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-10-01

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned