Chemical Components in the PDB

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2EV : Summary

Code

2EV

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C18 H23 Cl N4 O5 S

Formal charge

0

Molecular weight

442.917 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CCOCC1)C3C(C(=O)NCC=[N@H])CN(S(=O)(=O)c2ccccc2Cl)C3
SMILES CACTVS 3.385 Clc1ccccc1[S](=O)(=O)N2C[CH]([CH](C2)C(=O)N3CCOCC3)C(=O)NCC=N
SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)S(=O)(=O)N2CC(C(C2)C(=O)N3CCOCC3)C(=O)NCC=N)Cl
Canonical SMILES CACTVS 3.385 Clc1ccccc1[S](=O)(=O)N2C[C@H]([C@@H](C2)C(=O)N3CCOCC3)C(=O)NCC=N
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C/CNC(=O)[C@@H]1CN(C[C@H]1C(=O)N2CCOCC2)S(=O)(=O)c3ccccc3Cl

IUPAC InChI

InChI=1S/C18H23ClN4O5S/c19-15-3-1-2-4-16(15)29(26,27)23-11-13(17(24)21-6-5-20)14(12-23)18(25)22-7-9-28-10-8-22/h1-5,13-14,20H,6-12H2,(H,21,24)/b20-5+/t13-,14-/m1/s1

IUPAC InChI key

PZXUNWUKBPZQOX-HASADGDUSA-N
2EV

wwPDB Information

Atom count

52 (29 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

2014-08-15

Status

Released

Obsoleted

Not Assigned