Chemical Components in the PDB

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532 : Summary

Code

532

One-letter code

X

Molecule name

(5S)-2-amino-3-methyl-5-[3-(pyridin-3-yl)phenyl]-5-(thiophen-3-yl)-3,5-dihydro-4H-imidazol-4-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (5S)-2-amino-3-methyl-5-[3-(pyridin-3-yl)phenyl]-5-(thiophen-3-yl)-3,5-dihydro-4H-imidazol-4-one
OpenEye OEToolkits 1.7.2 (5S)-2-azanyl-3-methyl-5-(3-pyridin-3-ylphenyl)-5-thiophen-3-yl-imidazol-4-one

Formula

C19 H16 N4 O S

Formal charge

0

Molecular weight

348.422 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C4N(C(=NC4(c1ccsc1)c3cccc(c2cccnc2)c3)N)C
SMILES CACTVS 3.370 CN1C(=N[C](C1=O)(c2cscc2)c3cccc(c3)c4cccnc4)N
SMILES OpenEye OEToolkits 1.7.2 CN1C(=O)C(N=C1N)(c2cccc(c2)c3cccnc3)c4ccsc4
Canonical SMILES CACTVS 3.370 CN1C(=N[C@](C1=O)(c2cscc2)c3cccc(c3)c4cccnc4)N
Canonical SMILES OpenEye OEToolkits 1.7.2 CN1C(=O)[C@](N=C1N)(c2cccc(c2)c3cccnc3)c4ccsc4

IUPAC InChI

InChI=1S/C19H16N4OS/c1-23-17(24)19(22-18(23)20,16-7-9-25-12-16)15-6-2-4-13(10-15)14-5-3-8-21-11-14/h2-12H,1H3,(H2,20,22)/t19-/m0/s1

IUPAC InChI key

AOGBXAFIKRFUPJ-IBGZPJMESA-N
532

wwPDB Information

Atom count

41 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-06-03

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned