Chemical Components in the PDB

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7Z9 : Summary

Code

7Z9

One-letter code

X

Molecule name

2-azanyl-6-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-4-one

Synonyms

Nolatrexed
2-Amino-6-methyl-5-(4-pyridylthio)-1H-quinazolin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-azanyl-6-methyl-5-pyridin-4-ylsulfanyl-3~{H}-quinazolin-4-one

Formula

C14 H12 N4 O S

Formal charge

0

Molecular weight

284.336 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccc2N=C(N)NC(=O)c2c1Sc3ccncc3
SMILES OpenEye OEToolkits 2.0.6 Cc1ccc2c(c1Sc3ccncc3)C(=O)NC(=N2)N
Canonical SMILES CACTVS 3.385 Cc1ccc2N=C(N)NC(=O)c2c1Sc3ccncc3
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc2c(c1Sc3ccncc3)C(=O)NC(=N2)N

IUPAC InChI

InChI=1S/C14H12N4OS/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-6-16-7-5-9/h2-7H,1H3,(H3,15,17,18,19)

IUPAC InChI key

XHWRWCSCBDLOLM-UHFFFAOYSA-N
7Z9

wwPDB Information

Atom count

32 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-02-23

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned