Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

XU5 : Summary

Code

XU5

One-letter code

X

Molecule name

(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(4-methylphenyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 10.04 (4R)-4-[(2-chlorophenyl)sulfonyl]-N-{1-[(E)-iminomethyl]cyclopropyl}-1-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-L-prolinamide
OpenEye OEToolkits 1.6.1 (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(4-methylphenyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide

Formula

C26 H28 Cl N3 O4 S

Formal charge

0

Molecular weight

514.036 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C4(c3ccc(cc3)C)CC4)C5
SMILES CACTVS 3.352 Cc1ccc(cc1)C2(CC2)C(=O)N3C[CH](C[CH]3C(=O)NC4(CC4)C=N)[S](=O)(=O)c5ccccc5Cl
SMILES OpenEye OEToolkits 1.6.1 [H]N=CC1(CC1)NC(=O)C2CC(CN2C(=O)C3(CC3)c4ccc(cc4)C)S(=O)(=O)c5ccccc5Cl
Canonical SMILES CACTVS 3.352 Cc1ccc(cc1)C2(CC2)C(=O)N3C[C@@H](C[C@H]3C(=O)NC4(CC4)C=N)[S](=O)(=O)c5ccccc5Cl
Canonical SMILES OpenEye OEToolkits 1.6.1 [H]/N=C/C1(CC1)NC(=O)[C@@H]2C[C@H](CN2C(=O)C3(CC3)c4ccc(cc4)C)S(=O)(=O)c5ccccc5Cl

IUPAC InChI

InChI=1S/C26H28ClN3O4S/c1-17-6-8-18(9-7-17)26(12-13-26)24(32)30-15-19(35(33,34)22-5-3-2-4-20(22)27)14-21(30)23(31)29-25(16-28)10-11-25/h2-9,16,19,21,28H,10-15H2,1H3,(H,29,31)/b28-16+/t19-,21+/m1/s1

IUPAC InChI key

UZYJLDSLFCNNEE-NOUGMWGKSA-N
XU5

wwPDB Information

Atom count

63 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-10-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned