Chemical Components in the PDB

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XME : Summary

Code

XME

One-letter code

X

Molecule name

4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[4-HYDROXYIMINOMETHYL-1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-({4-[(6-chloronaphthalen-2-yl)sulfonyl]-2-oxopiperazin-1-yl}methyl)-1-pyridin-4-ylpiperidine-4-carbaldehyde oxime
OpenEye OEToolkits 1.5.0 (4S)-4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[4-(hydroxyiminomethyl)-1-pyridin-4-yl-piperidin-4-yl]methyl]piperazin-2-one

Formula

C26 H28 Cl N5 O4 S

Formal charge

0

Molecular weight

542.05 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc2ccc1cc(ccc1c2)S(=O)(=O)N3CC(=O)N(CC3)CC5(\C=N\O)CCN(c4ccncc4)CC5
SMILES CACTVS 3.341 ON=CC1(CCN(CC1)c2ccncc2)CN3CCN(CC3=O)[S](=O)(=O)c4ccc5cc(Cl)ccc5c4
SMILES OpenEye OEToolkits 1.5.0 c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N3CCN(C(=O)C3)CC4(CCN(CC4)c5ccncc5)C=NO
Canonical SMILES CACTVS 3.341 O/N=C/C1(CCN(CC1)c2ccncc2)CN3CCN(CC3=O)[S](=O)(=O)c4ccc5cc(Cl)ccc5c4
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)[N@]3CCN(C(=O)C3)CC4(CCN(CC4)c5ccncc5)C=NO

IUPAC InChI

InChI=1S/C26H28ClN5O4S/c27-22-3-1-21-16-24(4-2-20(21)15-22)37(35,36)32-14-13-31(25(33)17-32)19-26(18-29-34)7-11-30(12-8-26)23-5-9-28-10-6-23/h1-6,9-10,15-16,18,34H,7-8,11-14,17,19H2/b29-18+

IUPAC InChI key

UELXXBOTHARRQL-RDRPBHBLSA-N
XME

wwPDB Information

Atom count

65 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-07-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned