Chemical Components in the PDB

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MSD : Summary

Code

MSD

One-letter code

X

Molecule name

1-[2-(3-ACETYL-2-HYDROXY-6-METHOXY-PHENYL)-CYCLOPROPYL]-3-(5-CYANO-PYRIDIN-2-YL)-THIOUREA

Systematic names

ProgramVersionName
ACDLabs 10.04 1-[(1R,2R)-2-(3-acetyl-2-hydroxy-6-methoxyphenyl)cyclopropyl]-3-(5-cyanopyridin-2-yl)thiourea
OpenEye OEToolkits 1.5.0 1-(5-cyanopyridin-2-yl)-3-[(1R,2R)-2-(3-ethanoyl-2-hydroxy-6-methoxy-phenyl)cyclopropyl]thiourea

Formula

C19 H18 N4 O3 S

Formal charge

0

Molecular weight

382.436 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 S=C(Nc1ncc(C#N)cc1)NC3CC3c2c(OC)ccc(C(=O)C)c2O
SMILES CACTVS 3.341 COc1ccc(C(C)=O)c(O)c1[CH]2C[CH]2NC(=S)Nc3ccc(cn3)C#N
SMILES OpenEye OEToolkits 1.5.0 CC(=O)c1ccc(c(c1O)C2CC2NC(=S)Nc3ccc(cn3)C#N)OC
Canonical SMILES CACTVS 3.341 COc1ccc(C(C)=O)c(O)c1[C@H]2C[C@H]2NC(=S)Nc3ccc(cn3)C#N
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)c1ccc(c(c1O)[C@H]2C[C@H]2NC(=S)Nc3ccc(cn3)C#N)OC

IUPAC InChI

InChI=1S/C19H18N4O3S/c1-10(24)12-4-5-15(26-2)17(18(12)25)13-7-14(13)22-19(27)23-16-6-3-11(8-20)9-21-16/h3-6,9,13-14,25H,7H2,1-2H3,(H2,21,22,23,27)/t13-,14+/m0/s1

IUPAC InChI key

FSRLCMRWYUJTNT-UONOGXRCSA-N
MSD

wwPDB Information

Atom count

45 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-05-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned