Chemical Components in the PDB

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1RO : Summary

Code

1RO

One-letter code

X

Molecule name

(5E)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmethyl)amino]-1,3-thiazol-4(5H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (5E)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmethyl)amino]-1,3-thiazol-4(5H)-one
OpenEye OEToolkits 1.7.6 (5E)-5-(quinolin-6-ylmethylidene)-2-(thiophen-2-ylmethylamino)-1,3-thiazol-4-one

Formula

C18 H13 N3 O S2

Formal charge

0

Molecular weight

351.445 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1N=C(S/C1=C/c3cc2cccnc2cc3)NCc4sccc4
SMILES CACTVS 3.370 O=C1N=C(NCc2sccc2)SC1=Cc3ccc4ncccc4c3
SMILES OpenEye OEToolkits 1.7.6 c1cc2cc(ccc2nc1)C=C3C(=O)N=C(S3)NCc4cccs4
Canonical SMILES CACTVS 3.370 O=C\1N=C(NCc2sccc2)SC\1=C/c3ccc4ncccc4c3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2cc(ccc2nc1)/C=C/3\C(=O)N=C(S3)NCc4cccs4

IUPAC InChI

InChI=1S/C18H13N3OS2/c22-17-16(24-18(21-17)20-11-14-4-2-8-23-14)10-12-5-6-15-13(9-12)3-1-7-19-15/h1-10H,11H2,(H,20,21,22)/b16-10+

IUPAC InChI key

XOLMRFUGOINFDQ-MHWRWJLKSA-N
1RO

wwPDB Information

Atom count

37 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-04

Last modified at

2013-02-01

Status

Released

Obsoleted

Not Assigned