Chemical Components in the PDB

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77J : Summary

Code

77J

One-letter code

X

Molecule name

N-hydroxy-3-[(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-hydroxy-3-[(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide
OpenEye OEToolkits 1.7.6 N-oxidanyl-3-[(6-oxidanylidene-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide

Formula

C13 H13 N3 O3 S

Formal charge

0

Molecular weight

291.326 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C=1(NC(=O)C=C(N=1)c2ccccc2)SCCC(NO)=O
SMILES CACTVS 3.385 ONC(=O)CCSC1=NC(=CC(=O)N1)c2ccccc2
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C2=CC(=O)NC(=N2)SCCC(=O)NO
Canonical SMILES CACTVS 3.385 ONC(=O)CCSC1=NC(=CC(=O)N1)c2ccccc2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C2=CC(=O)NC(=N2)SCCC(=O)NO

IUPAC InChI

InChI=1S/C13H13N3O3S/c17-11(16-19)6-7-20-13-14-10(8-12(18)15-13)9-4-2-1-3-5-9/h1-5,8,19H,6-7H2,(H,16,17)(H,14,15,18)

IUPAC InChI key

WNPFBIDOQFZHQF-UHFFFAOYSA-N
77J

wwPDB Information

Atom count

33 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-03-09

Last modified at

2017-03-24

Status

Released

Obsoleted

Not Assigned