Chemical Components in the PDB

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096 : Summary

Code

096

One-letter code

X

Molecule name

(2R)-2-{4-hydroxy-5-methoxy-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl}-3-pyridin-3-yl-1,3-thiazolidin-4-one

Systematic names

ProgramVersionName
ACDLabs 11.02 (2R)-2-{4-hydroxy-5-methoxy-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl}-3-(pyridin-3-yl)-1,3-thiazolidin-4-one
OpenEye OEToolkits 1.6.1 (2R)-2-[4-hydroxy-5-methoxy-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]-3-pyridin-3-yl-1,3-thiazolidin-4-one

Formula

C23 H30 N4 O3 S

Formal charge

0

Molecular weight

442.574 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=C2N(c1cnccc1)C(SC2)c3cc(OC)c(O)cc3CCCN4CCN(C)CC4
SMILES CACTVS 3.352 COc1cc([CH]2SCC(=O)N2c3cccnc3)c(CCCN4CCN(C)CC4)cc1O
SMILES OpenEye OEToolkits 1.7.0 CN1CCN(CC1)CCCc2cc(c(cc2C3N(C(=O)CS3)c4cccnc4)OC)O
Canonical SMILES CACTVS 3.352 COc1cc([C@H]2SCC(=O)N2c3cccnc3)c(CCCN4CCN(C)CC4)cc1O
Canonical SMILES OpenEye OEToolkits 1.7.0 CN1CCN(CC1)CCCc2cc(c(cc2[C@@H]3N(C(=O)CS3)c4cccnc4)OC)O

IUPAC InChI

InChI=1S/C23H30N4O3S/c1-25-9-11-26(12-10-25)8-4-5-17-13-20(28)21(30-2)14-19(17)23-27(22(29)16-31-23)18-6-3-7-24-15-18/h3,6-7,13-15,23,28H,4-5,8-12,16H2,1-2H3/t23-/m1/s1

IUPAC InChI key

XIVRJFPRMXOMLE-HSZRJFAPSA-N
096

wwPDB Information

Atom count

61 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-08-31

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned