Chemical Components in the PDB

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4RM : Summary

Code

4RM

One-letter code

X

Molecule name

(2Z,5Z)-2-[(4-ethylphenyl)imino]-3-(2-methoxyethyl)-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (2Z,5Z)-2-[(4-ethylphenyl)imino]-3-(2-methoxyethyl)-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
OpenEye OEToolkits 1.9.2 (2Z,5Z)-2-(4-ethylphenyl)imino-3-(2-methoxyethyl)-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one

Formula

C20 H21 N3 O2 S

Formal charge

0

Molecular weight

367.465 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1N(CCOC)/C(SC1=[C@H]c2ccncc2)=N/c3ccc(cc3)CC
SMILES CACTVS 3.385 CCc1ccc(cc1)N=C2SC(=Cc3ccncc3)C(=O)N2CCOC
SMILES OpenEye OEToolkits 1.9.2 CCc1ccc(cc1)N=C2N(C(=O)C(=Cc3ccncc3)S2)CCOC
Canonical SMILES CACTVS 3.385 CCc1ccc(cc1)N=C2SC(=C\c3ccncc3)/C(=O)N2CCOC
Canonical SMILES OpenEye OEToolkits 1.9.2 CCc1ccc(cc1)/N=C\2/N(C(=O)/C(=C/c3ccncc3)/S2)CCOC

IUPAC InChI

InChI=1S/C20H21N3O2S/c1-3-15-4-6-17(7-5-15)22-20-23(12-13-25-2)19(24)18(26-20)14-16-8-10-21-11-9-16/h4-11,14H,3,12-13H2,1-2H3/b18-14-,22-20-

IUPAC InChI key

NNYRUSJDMFVRJF-JHRGVAJVSA-N
4RM

wwPDB Information

Atom count

47 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-05-15

Last modified at

2016-07-15

Status

Released

Obsoleted

Not Assigned